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

• ChemBase ID: 197102
• Molecular Formular: C30H34N4O3
• Molecular Mass: 498.61596
• Monoisotopic Mass: 498.26309097
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C(C)C)Cc4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(c1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)C
• InChI: InChI=1S/C30H34N4O3/c1-20(2)23-11-13-25(14-12-23)31-29(36)26(16-21-7-4-3-5-8-21)32-30(37)33-17-22-15-24(19-33)27-9-6-10-28(35)34(27)18-22/h3-14,20,22,24,26H,15-19H2,1-2H3,(H,31,36)(H,32,37)/t22-,24+,26+/m1/s1
• InChIKey: OEPFTPUEOHSQKQ-CWDLOFLHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-3-phenyl-N-[4-(propan-2-yl)phenyl]propanamide
• IUPAC Traditional name: (2S)-N-(4-isopropylphenyl)-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: 164253012
• PubChem CID: 1750371

CALCULATED PROPERTIES

• Acid pKa: 13.441473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.602604
• LogD (pH = 7.4): 3.6026037
• Log P: 3.6026042
• Molar Refractivity: 147.7332 cm^3
• Polarizability: 55.07241 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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