rel-N-[4-[(1R,2S)-2-Aminocyclopropyl]phenyl]-4-[[(2-aminophenyl)amino]carbony...
C26H28N4O2
1808113-09-8 Copyright (C) 2025 ACS
 32 35  0  0  0  0  0  0  0  0999 V2000
   24.2130    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   16.0045    5.3901    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3370    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6708    3.0801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0033    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6697    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0012    3.0801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.7700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   21.3393    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.8794    2.3101    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.1093    0.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   20.0057    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.6718    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3382    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3360    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    5.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0022    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6685    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    3.0801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6673    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3337    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.7700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 13  1  1  6  0  0  0
  2  3  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 13 14  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 29 31  2  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
M  END
> <cas.rn>
1808113-09-8

> <ca.index.name>
Benzenebutanamide, N-[4-[(1R,2S)-2-aminocyclopropyl]phenyl]-4-[[(2-aminophenyl)amino]carbonyl]-, rel-

> <molecular.formula>
C26H28N4O2

> <smiles.canonical>
O=C(NC=1C=CC=CC1N)C2=CC=C(C=C2)CCCC(=O)NC3=CC=C(C=C3)C4CC4N

> <smiles.isomeric>
N[C@H]1[C@@H](C1)C2=CC=C(NC(CCCC3=CC=C(C(NC4=C(N)C=CC=C4)=O)C=C3)=O)C=C2

> <molecular.weight>
428.53

> <boiling.point.predicted>
631.814±55.00 °C    Press: 760.00 Torr

> <density.predicted>
1.287±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
13.323±0.70    Most Acidic Temp: 25 °C

$$$$
