Molecule ID: 5486692

IUPAC Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(3S)-1-chloro-4-methyl-2-oxopentan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoate

Description: The molecule is a tripeptide derived from methoxysuccinyl-Ala-Ala-Pro-Val by conversion of the terminal carboxy group to the corresponding chloromethyl ketone. It has a role as an EC 3.4.21.37 (leukocyte elastase) inhibitor. It is an alpha-chloroketone, a tripeptide and a methyl ester. It derives from a succinic acid.

SMILES: COC(=O)CCC(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)N1CCC[C@H]1C(O)=N[C@H](C(=O)CCl)C(C)C

SELFIES: [C][O][C][=Branch1][C][=O][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][Branch1][C][O][=N][C@@H1][Branch1][C][C][C][=Branch1][C][=O][N][C][C][C][C@H1][Ring1][Branch1][C][Branch1][C][O][=N][C@H1][Branch1][#Branch1][C][=Branch1][C][=O][C][Cl][C][Branch1][C][C][C]

InChI: InChI=1S/C22H35ClN4O7/c1-12(2)19(16(28)11-23)26-21(32)15-7-6-10-27(15)22(33)14(4)25-20(31)13(3)24-17(29)8-9-18(30)34-5/h12-15,19H,6-11H2,1-5H3,(H,24,29)(H,25,31)(H,26,32)/t13-,14-,15-,19-/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: 0.1