(2S)-N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[(2S)-2-[(morpholine-4-carbonyl)amino]propanamido]propanoyl]pyrrolidine-2-carboxamide

• ChemBase ID: 106669
• Molecular Formular: C32H41N5O6S
• Molecular Mass: 623.76284
• Monoisotopic Mass: 623.27775506
• SMILES: C[C@H](NC(=O)N1CCOCC1)C(=O)N[C@@H](C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)SCc1ccccc1
• Canonical SMILES: O=C([C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@@H](NC(=O)N1CCOCC1)C)C)SCc1ccccc1
• InChI: InChI=1S/C32H41N5O6S/c1-22(34-32(42)36-16-18-43-19-17-36)28(38)33-23(2)30(40)37-15-9-14-27(37)29(39)35-26(20-24-10-5-3-6-11-24)31(41)44-21-25-12-7-4-8-13-25/h3-8,10-13,22-23,26-27H,9,14-21H2,1-2H3,(H,33,38)(H,34,42)(H,35,39)/t22-,23-,26-,27-/m0/s1
• InChIKey: WOJCMNYRQQHRDP-ZCUSHOGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[(2S)-2-[(morpholine-4-carbonyl)amino]propanamido]propanoyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-[(2S)-1-(benzylsulfanyl)-1-oxo-3-phenylpropan-2-yl]-1-[(2S)-2-[(2S)-2-(morpholine-4-carbonylamino)propanamido]propanoyl]pyrrolidine-2-carboxamide
• Synonyms: Mu-Ala-Ala-Pro-Phe-Thiobenzyl Ester; Mu-AAPF-Thiobenzyl Ester; Mu-Ala-Ala-Pro-Phe-Thiobenzyl Ester

Database IDs

• PubChem SID: 162105611
• PubChem CID: 25108815

CALCULATED PROPERTIES

• Acid pKa: 12.032275
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.976095
• LogD (pH = 7.4): 1.9760861
• Log P: 1.9760951
• Molar Refractivity: 167.4126 cm^3
• Polarizability: 65.18049 Å^3
• Polar Surface Area: 137.15 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

DETAILS

MP Biomedicals - 03SB022

A colorimetric substrate for Chymo-trypsin.

REFERENCES

• Harper, J.W., Ramirez, G. et al., Anal. Biochem., 118:382 (1981).