CA-074

The L-Proline,N-[[(2S,3S)-3-[(propylamino)carbonyl]-2-oxiranyl]carbonyl]-L-isoleucyl-, with the CAS registry number of 134448-10-5, is also known as (L-3-trans-(Propylcarbamyl)oxirane-2-carbonyl)-L-isoleucyl-L-proline. It belongs to the product category of Peptides. Its molecular formula is C₁₈H₂₉N₃O₆ and molecular weight is 383.44. What's more, its IUPAC name is (2S)-1-[(2S,3S)-3-Methyl-2-[[(3S)-3-(propylcarbamoyl)oxirane-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carboxylic acid. This chemical's classification codes are Central Nervous System Agents; Cysteine proteinase inhibitors; Enzyme Inhibitors; Neuroprotective agents; Protease Inhibitors; Protective Agents.

Physical properties about the L-Proline,N-[[(2S,3S)-3-[(propylamino)carbonyl]-2-oxiranyl]carbonyl]-L-isoleucyl- are: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 9; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 9; (9)Polar Surface Area: 99.76 Å²; (10)Index of Refraction: 1.539; (11)Molar Refractivity: 94.78 cm³; (12)Molar Volume: 302.4 cm³; (13)Surface Tension: 54.7 dyne/cm; (14)Density: 1.267 g/cm³; (15)Flash Point: 394.7 °C; (16)Enthalpy of Vaporization: 115.85 kJ/mol; (17)Boiling Point: 728.9 °C at 760 mmHg; (18)Vapour Pressure: 3.01E-23 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)CC)[C@H]2O[C@@H]2C(=O)NCCC
(2) InChI: InChI=1/C18H29N3O6/c1-4-8-19-15(22)13-14(27-13)16(23)20-12(10(3)5-2)17(24)21-9-6-7-11(21)18(25)26/h10-14H,4-9H2,1-3H3,(H,19,22)(H,20,23)(H,25,26)/t10?,11-,12-,13-,14-/m0/s1
(3) InChIKey: ZEZGJKSEBRELAS-NSIINPIOBF