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

• ChemBase ID: 195936
• Molecular Formular: C27H34N4O3
• Molecular Mass: 462.58386
• Monoisotopic Mass: 462.26309097
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NC4CCCCC4)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)NC1CCCCC1)Cc1ccccc1
• InChI: InChI=1S/C27H34N4O3/c32-25-13-7-12-24-21-14-20(17-31(24)25)16-30(18-21)27(34)29-23(15-19-8-3-1-4-9-19)26(33)28-22-10-5-2-6-11-22/h1,3-4,7-9,12-13,20-23H,2,5-6,10-11,14-18H2,(H,28,33)(H,29,34)/t20-,21+,23+/m1/s1
• InChIKey: UCSRLLNHBVUJKM-GIWBLDEGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-cyclohexyl-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-cyclohexyl-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: 164251846
• PubChem CID: 1799692

CALCULATED PROPERTIES

• Acid pKa: 14.818238
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.139297
• LogD (pH = 7.4): 2.139297
• Log P: 2.139297
• Molar Refractivity: 132.9982 cm^3
• Polarizability: 50.3683 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds