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

• ChemBase ID: 195433
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C(C)C)CC(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CC(C[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C27H36N4O3/c1-17(2)12-23(26(33)28-22-10-8-20(9-11-22)18(3)4)29-27(34)30-14-19-13-21(16-30)24-6-5-7-25(32)31(24)15-19/h5-11,17-19,21,23H,12-16H2,1-4H3,(H,28,33)(H,29,34)/t19-,21+,23+/m1/s1
• InChIKey: YCDKZAIVFGSKQG-NWSQWKLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-N-[4-(propan-2-yl)phenyl]pentanamide
• IUPAC Traditional name: (2S)-N-(4-isopropylphenyl)-4-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]pentanamide

Database IDs

• PubChem SID: 164251343
• PubChem CID: 1748950

CALCULATED PROPERTIES

• Acid pKa: 13.553513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.2003877
• LogD (pH = 7.4): 3.2003877
• Log P: 3.200388
• Molar Refractivity: 136.7878 cm^3
• Polarizability: 51.00504 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