N-L-3-trans-Propylcarbamoyloxirane-2-carbonyl-L-isoleucyl-L-proline
C18H29N3O6
134448-10-5 Copyright (C) 2025 ACS
 27 28  0  0  1  0  0  0  0  0999 V2000
    7.8562    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    3.8501    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8550    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1887    2.3101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5213    3.8501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5224    1.5400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3972    4.6201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0635    2.3101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7310    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0647    4.6201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3984    3.8501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1444    6.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    5.0830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.6199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1898    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.7299    4.6201    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9599    5.9538    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8550    6.1601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6091    7.0654    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1009    7.0654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0850    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6250    8.5299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
 20  1  1  1  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  1  0  0  0
  8 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  2  0  0  0  0
 21 11  1  6  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 24 17  1  6  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <cas.rn>
134448-10-5

> <ca.index.name>
L-Proline, N-[[(2S,3S)-3-[(propylamino)carbonyl]-2-oxiranyl]carbonyl]-L-isoleucyl-

> <molecular.formula>
C18H29N3O6

> <smiles.canonical>
O=C(O)C1N(C(=O)C(NC(=O)C2OC2C(=O)NCCC)C(C)CC)CCC1

> <smiles.isomeric>
C(N[C@H](C(=O)N1[C@H](C(O)=O)CCC1)[C@H](CC)C)(=O)[C@@H]2[C@@H](C(NCCC)=O)O2

> <molecular.weight>
383.44

> <boiling.point.predicted>
728.945±60.00 °C    Press: 760.00 Torr

> <density.predicted>
1.268±0.06 g/cm3    Temp: 25 °C; Press: 760 Torr

> <pka.predicted>
3.427±0.20    Most Acidic Temp: 25 °C

$$$$
