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

• ChemBase ID: 197660
• Molecular Formular: C29H31N5O4
• Molecular Mass: 513.58754
• Monoisotopic Mass: 513.2376045
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(NC(=O)C)cc4)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(=O)Nc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1
• InChI: InChI=1S/C29H31N5O4/c1-19(35)30-23-10-12-24(13-11-23)31-28(37)25(15-20-6-3-2-4-7-20)32-29(38)33-16-21-14-22(18-33)26-8-5-9-27(36)34(26)17-21/h2-13,21-22,25H,14-18H2,1H3,(H,30,35)(H,31,37)(H,32,38)/t21-,22+,25+/m1/s1
• InChIKey: UIZBDNLQEIRAGG-SLSDLSHTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-acetamidophenyl)-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-(4-acetamidophenyl)-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: 164253570
• PubChem CID: 1751645

CALCULATED PROPERTIES

• Acid pKa: 13.301461
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5953052
• LogD (pH = 7.4): 1.5953048
• Log P: 1.5953054
• Molar Refractivity: 148.4054 cm^3
• Polarizability: 54.518204 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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