(2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamide

• ChemBase ID: 197537
• Molecular Formular: C24H29ClN4O3
• Molecular Mass: 456.96506
• Monoisotopic Mass: 456.19281849
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(ccc4C)Cl)C(C)C)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: Clc1ccc(c(c1)NC(=O)[C@H](C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)C
• InChI: InChI=1S/C24H29ClN4O3/c1-14(2)22(23(31)26-19-10-18(25)8-7-15(19)3)27-24(32)28-11-16-9-17(13-28)20-5-4-6-21(30)29(20)12-16/h4-8,10,14,16-17,22H,9,11-13H2,1-3H3,(H,26,31)(H,27,32)/t16-,17+,22+/m1/s1
• InChIKey: ONRJMDXYFUPNCX-JLHGSKIFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamide
• IUPAC Traditional name: (2S)-N-(5-chloro-2-methylphenyl)-3-methyl-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamide

Database IDs

• PubChem SID: 164253447
• PubChem CID: 1751275

CALCULATED PROPERTIES

• Acid pKa: 13.114458
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.7062292
• LogD (pH = 7.4): 2.7062292
• Log P: 2.70623
• Molar Refractivity: 127.765 cm^3
• Polarizability: 47.375984 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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