(2S)-N-(3-chloro-4-methylphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide

• ChemBase ID: 198009
• Molecular Formular: C28H29ClN4O3
• Molecular Mass: 505.00786
• Monoisotopic Mass: 504.19281849
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(c(cc4)C)Cl)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)N[C@H](C(=O)Nc1ccc(c(c1)Cl)C)Cc1ccccc1
• InChI: InChI=1S/C28H29ClN4O3/c1-18-10-11-22(14-23(18)29)30-27(35)24(13-19-6-3-2-4-7-19)31-28(36)32-15-20-12-21(17-32)25-8-5-9-26(34)33(25)16-20/h2-11,14,20-21,24H,12-13,15-17H2,1H3,(H,30,35)(H,31,36)/t20-,21+,24+/m1/s1
• InChIKey: UZFJCXVHYVAYBT-DPLHUUCSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-chloro-4-methylphenyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenylpropanamide
• IUPAC Traditional name: (2S)-N-(3-chloro-4-methylphenyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]-3-phenylpropanamide

Database IDs

• PubChem SID: 164253919
• PubChem CID: 1752196

CALCULATED PROPERTIES

• Acid pKa: 13.239149
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.475061
• LogD (pH = 7.4): 3.4750605
• Log P: 3.4750612
• Molar Refractivity: 143.3884 cm^3
• Polarizability: 53.267155 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: L-AA isomer
• Classification: Derivatives & analogs of Natural Compounds