Molecule ID: 10390162

IUPAC Name: methyl 4-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-4-chloro-3-oxobutan-2-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-Ala 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 and an EC 3.4.21.64 (peptidase K) 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)C(=O)CCl

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][C][C][C][=Branch1][C][=O][C][Cl]

InChI: InChI=1S/C20H31ClN4O7/c1-11(15(26)10-21)23-19(30)14-6-5-9-25(14)20(31)13(3)24-18(29)12(2)22-16(27)7-8-17(28)32-4/h11-14H,5-10H2,1-4H3,(H,22,27)(H,23,30)(H,24,29)/t11-,12-,13-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 151.0 Ų
- LogP: -0.8