(3S,3′S,4S,4′S)-1,1′-(1,4-Phenylenedicarbonyl)bis[N-[(1S,2R)-2-phenylcyclopro...
C56H56N6O6
2170867-89-5 Copyright (C) 2025 ACS
 68 78  0  0  1  0  0  0  0  0999 V2000
   11.9131   17.1611    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795   16.3911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2457   17.1611    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8689   14.4218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7246   13.3914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5488   15.9282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2547   11.2354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6282    9.8286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   18.3808   11.8794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0073   13.2862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.0560    6.7236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.7224    5.9536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3898    5.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.7666    8.6930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.9110    9.7234    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   23.0868    7.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6831   20.0348    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.9131   18.7011    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1431   20.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0168   20.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0168   22.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3504   20.0348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3504   23.1148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   20.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6842   22.3448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5795   14.8511    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.3336   13.9459    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.8254   13.9459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8095   12.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3495   12.4814    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2599   13.8672    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7536   13.5471    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2295   15.0118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7862   11.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4126   12.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6914   10.1506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9441   12.9642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.2230   10.3115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.8493   11.7183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091   12.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444   12.9925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   11.0102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   11.9621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7849    9.9798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3202   10.4557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.2860   10.6334    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.8102    9.1689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.8260   10.6334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0560    8.2636    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.3019    9.1689    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   18.7224    4.4136    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.9524    3.0800    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.4924    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.3757    9.2475    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.8821    9.5677    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   26.4061    8.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6188    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6188    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2851    3.0800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2851    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9513    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9513    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.0265   10.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.7063   12.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.4912   10.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.8507   13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.6355   11.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.3154   12.6591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
 18  1  1  1  0  0  0
  2  3  2  0  0  0  0
 26  2  1  6  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
 27  4  1  1  0  0  0
 31  5  1  6  0  0  0
  7  8  2  0  0  0  0
  7 30  1  0  0  0  0
  7 34  1  0  0  0  0
  9 10  2  0  0  0  0
  9 39  1  0  0  0  0
  9 46  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 49 11  1  6  0  0  0
 51 12  1  1  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 50 14  1  1  0  0  0
 54 15  1  6  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 20  1  6  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 23  1  0  0  0  0
 22 24  2  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 30  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 33  1  0  0  0  0
 32 40  1  1  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 35 37  1  0  0  0  0
 36 38  2  0  0  0  0
 37 39  2  0  0  0  0
 38 39  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 41 43  1  0  0  0  0
 42 44  2  0  0  0  0
 43 45  2  0  0  0  0
 44 45  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  1  0  0  0  0
 47 49  1  0  0  0  0
 48 50  1  0  0  0  0
 49 50  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 52 53  1  0  0  0  0
 52 57  1  6  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 55 56  1  0  0  0  0
 55 63  1  1  0  0  0
 57 58  2  0  0  0  0
 57 59  1  0  0  0  0
 58 60  1  0  0  0  0
 59 61  2  0  0  0  0
 60 62  2  0  0  0  0
 61 62  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 64 66  1  0  0  0  0
 65 67  2  0  0  0  0
 66 68  2  0  0  0  0
 67 68  1  0  0  0  0
M  END
> <cas.rn>
2170867-89-5

> <ca.index.name>
3,4-Pyrrolidinedicarboxamide, 1,1′-(1,4-phenylenedicarbonyl)bis[N-[(1S,2R)-2-phenylcyclopropyl]-, (3S,3′S,4S,4′S)-

> <molecular.formula>
C56H56N6O6

> <smiles.canonical>
O=C(C1=CC=C(C=C1)C(=O)N2CC(C(=O)NC3CC3C=4C=CC=CC4)C(C(=O)NC5CC5C=6C=CC=CC6)C2)N7CC(C(=O)NC8CC8C=9C=CC=CC9)C(C(=O)NC%10CC%10C=%11C=CC=CC%11)C7

> <smiles.isomeric>
N(C(=O)[C@H]1[C@H](C(N[C@@H]2[C@H](C2)C3=CC=CC=C3)=O)CN(C(=O)C4=CC=C(C(=O)N5C[C@@H](C(N[C@@H]6[C@H](C6)C7=CC=CC=C7)=O)[C@H](C(N[C@@H]8[C@H](C8)C9=CC=CC=C9)=O)C5)C=C4)C1)[C@@H]%10[C@H](C%10)C%11=CC=CC=C%11

> <molecular.weight>
909.08

> <density.predicted>
1.375±0.10 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
14.187±0.40    Most Acidic Temp: 25 °C

$$$$
