(2S)-N-(3-methylphenyl)-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: 197740
• Molecular Formular: C24H30N4O3S
• Molecular Mass: 454.585
• Monoisotopic Mass: 454.20386184
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4cc(ccc4)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1cccc(c1)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C24H30N4O3S/c1-16-5-3-6-19(11-16)25-23(30)20(9-10-32-2)26-24(31)27-13-17-12-18(15-27)21-7-4-8-22(29)28(21)14-17/h3-8,11,17-18,20H,9-10,12-15H2,1-2H3,(H,25,30)(H,26,31)/t17-,18+,20+/m1/s1
• InChIKey: WRHIPTMEZUIPTO-HBFSDRIKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(3-methylphenyl)-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-(3-methylphenyl)-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: 164253650
• PubChem CID: 1751791

CALCULATED PROPERTIES

• Acid pKa: 13.32771
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8661181
• LogD (pH = 7.4): 1.866118
• Log P: 1.8661184
• Molar Refractivity: 131.0533 cm^3
• Polarizability: 48.551357 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