(2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]propanamido]propanamide

• ChemBase ID: 312978
• Molecular Formular: C31H40N4O7
• Molecular Mass: 580.6719
• Monoisotopic Mass: 580.28969964
• SMILES: N([C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)[C@]1(OC1)C)Cc1ccccc1)Cc1ccc(cc1)OC)C)C(=O)CN1CCOCC1
• Canonical SMILES: COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)[C@]1(C)CO1)Cc1ccccc1)NC(=O)[C@@H](NC(=O)CN1CCOCC1)C
• InChI: InChI=1S/C31H40N4O7/c1-21(32-27(36)19-35-13-15-41-16-14-35)29(38)34-26(18-23-9-11-24(40-3)12-10-23)30(39)33-25(28(37)31(2)20-42-31)17-22-7-5-4-6-8-22/h4-12,21,25-26H,13-20H2,1-3H3,(H,32,36)(H,33,39)(H,34,38)/t21-,25-,26-,31-/m0/s1
• InChIKey: WQAVPPWWLLVGFK-FRDWYVIJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]propanamido]propanamide
• IUPAC Traditional name: (2S)-3-(4-methoxyphenyl)-N-[(2S)-1-[(2S)-2-methyloxiran-2-yl]-1-oxo-3-phenylpropan-2-yl]-2-[(2S)-2-[2-(morpholin-4-yl)acetamido]propanamido]propanamide
• Synonyms: ONX-0914 (PR-957)

Database IDs

• CAS Number: 960374-59-8

CALCULATED PROPERTIES

• Acid pKa: 11.818846
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.4945256
• LogD (pH = 7.4): 1.621872
• Log P: 1.623778
• Molar Refractivity: 155.2347 cm^3
• Polarizability: 60.782787 Å^3
• Polar Surface Area: 138.6 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Pharmacology Properties

• Target: Proteasome

Product Information

• Salt Data: Free Base