methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate

• ChemBase ID: 106481
• Molecular Formular: C29H41ClN4O7
• Molecular Mass: 593.11144
• Monoisotopic Mass: 592.26637735
• SMILES: COC(=O)CCC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)CCl
• Canonical SMILES: ClCC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCC(=O)OC)CC(C)C)C
• InChI: InChI=1S/C29H41ClN4O7/c1-18(2)15-22(32-25(36)12-13-26(37)41-4)27(38)31-19(3)29(40)34-14-8-11-23(34)28(39)33-21(24(35)17-30)16-20-9-6-5-7-10-20/h5-7,9-10,18-19,21-23H,8,11-17H2,1-4H3,(H,31,38)(H,32,36)(H,33,39)/t19-,21-,22-,23-/m0/s1
• InChIKey: ZERXVRQEMHLCJO-UDIDDNNKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate
• IUPAC Traditional name: methyl 3-{[(1S)-1-{[(2S)-1-[(2S)-2-{[(2S)-4-chloro-3-oxo-1-phenylbutan-2-yl]carbamoyl}pyrrolidin-1-yl]-1-oxopropan-2-yl]carbamoyl}-3-methylbutyl]carbamoyl}propanoate
• Synonyms: MeOSuc-Leu-Ala-Pro-Phe-CMK; MeOSuc-LAPF-CMK; MeOSuc-Leu-Ala-Pro-Phe-Chloromethylketone

Database IDs

• PubChem SID: 162105477
• PubChem CID: 25108660

CALCULATED PROPERTIES

• Acid pKa: 11.793975
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.6514063
• LogD (pH = 7.4): 1.651391
• Log P: 1.6514065
• Molar Refractivity: 151.7817 cm^3
• Polarizability: 59.576477 Å^3
• Polar Surface Area: 150.98 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03CK033

An inhibitor for Chymotrypsin.