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

• ChemBase ID: 195582
• Molecular Formular: C25H31N5O4S
• Molecular Mass: 497.60974
• Monoisotopic Mass: 497.2096755
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(NC(=O)C)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)NC(=O)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H31N5O4S/c1-16(31)26-19-6-8-20(9-7-19)27-24(33)21(10-11-35-2)28-25(34)29-13-17-12-18(15-29)22-4-3-5-23(32)30(22)14-17/h3-9,17-18,21H,10-15H2,1-2H3,(H,26,31)(H,27,33)(H,28,34)/t17-,18+,21+/m1/s1
• InChIKey: CNJJMBLXGCDBGS-LQWHRVPQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-acetamidophenyl)-4-(methylsulfanyl)-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-(4-acetamidophenyl)-4-(methylsulfanyl)-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: 164251492
• PubChem CID: 1798950

CALCULATED PROPERTIES

• Acid pKa: 13.370073
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.5904071
• LogD (pH = 7.4): 0.59040695
• Log P: 0.5904074
• Molar Refractivity: 140.8751 cm^3
• Polarizability: 51.69335 Å^3
• Polar Surface Area: 110.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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