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

• ChemBase ID: 197292
• Molecular Formular: C24H29ClN4O3
• Molecular Mass: 456.96506
• Monoisotopic Mass: 456.19281849
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(Cl)ccc4)C(CC)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCC([C@@H](C(=O)Nc1cccc(c1)Cl)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H29ClN4O3/c1-3-15(2)22(23(31)26-19-7-4-6-18(25)11-19)27-24(32)28-12-16-10-17(14-28)20-8-5-9-21(30)29(20)13-16/h4-9,11,15-17,22H,3,10,12-14H2,1-2H3,(H,26,31)(H,27,32)/t15?,16-,17+,22+/m1/s1
• InChIKey: VUEKREKCJIPFPM-GINLHFNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-chlorophenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}pentanamide
• IUPAC Traditional name: (2S)-N-(3-chlorophenyl)-3-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: 164253202
• PubChem CID: 16398938

CALCULATED PROPERTIES

• Acid pKa: 13.016367
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6373765
• LogD (pH = 7.4): 2.6373763
• Log P: 2.6373773
• Molar Refractivity: 127.3248 cm^3
• Polarizability: 47.454018 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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