N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]-2-phenoxyacetamide

• ChemBase ID: 186389
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: n12c([C@@H]3CN(C(=O)[C@@H](NC(=O)COc4ccccc4)Cc4ccccc4)C[C@@H](C2)C3)cccc1=O
• Canonical SMILES: O=C(N[C@H](C(=O)N1C[C@@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)Cc1ccccc1)COc1ccccc1
• InChI: InChI=1S/C28H29N3O4/c32-26(19-35-23-10-5-2-6-11-23)29-24(15-20-8-3-1-4-9-20)28(34)30-16-21-14-22(18-30)25-12-7-13-27(33)31(25)17-21/h1-13,21-22,24H,14-19H2,(H,29,32)/t21-,22-,24-/m0/s1
• InChIKey: YNUZUXSMJADIBV-FIXSFTCYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]-2-phenoxyacetamide
• IUPAC Traditional name: N-[(2S)-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]-3-phenylpropan-2-yl]-2-phenoxyacetamide

Database IDs

• PubChem SID: 164242299
• PubChem CID: 1801486

CALCULATED PROPERTIES

• Acid pKa: 12.287684
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9667995
• LogD (pH = 7.4): 1.9667946
• Log P: 1.9667996
• Molar Refractivity: 134.3727 cm^3
• Polarizability: 51.02289 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: 2 Isomers (2:1)
• Classification: Derivatives & analogs of Natural Compounds