2-(phenylformamido)-N-{[(1r,4r)-4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.02,7]trideca-4,6-diene-11-carbonyl]cyclohexyl]methyl}acetamide

• ChemBase ID: 219221
• Molecular Formular: C28H34N4O4
• Molecular Mass: 490.59396
• Monoisotopic Mass: 490.25800559
• SMILES: N1(C(=O)[C@H]2CC[C@H](CNC(=O)CNC(=O)c3ccccc3)CC2)C[C@@H]2n3c(C[C@H](C1)C2)cccc3=O
• Canonical SMILES: O=C(CNC(=O)c1ccccc1)NC[C@@H]1CC[C@H](CC1)C(=O)N1C[C@@H]2C[C@H](C1)n1c(C2)cccc1=O
• InChI: InChI=1S/C28H34N4O4/c33-25(16-30-27(35)21-5-2-1-3-6-21)29-15-19-9-11-22(12-10-19)28(36)31-17-20-13-23-7-4-8-26(34)32(23)24(14-20)18-31/h1-8,19-20,22,24H,9-18H2,(H,29,33)(H,30,35)/t19-,20?,22-,24?
• InChIKey: ZLQSNJDWLHFLQD-DYNUKERISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylformamido)-N-{[(1r,4r)-4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-diene-11-carbonyl]cyclohexyl]methyl}acetamide
• IUPAC Traditional name: 2-(phenylformamido)-N-{[(1r,4r)-4-[(1S,9R)-3-oxo-2,11-diazatricyclo[7.3.1.0^2,^7]trideca-4,6-diene-11-carbonyl]cyclohexyl]methyl}acetamide

Database IDs

• PubChem SID: 164275131
• PubChem CID: 16409135

CALCULATED PROPERTIES

• Acid pKa: 14.779116
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.190983
• LogD (pH = 7.4): 1.1909983
• Log P: 1.1909986
• Molar Refractivity: 138.4318 cm^3
• Polarizability: 52.08151 Å^3
• Polar Surface Area: 98.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers & Rotamers
• Classification: Derivatives & analogs of Natural Compounds