(2S)-N-(2,4-dimethylphenyl)-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: 198357
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4c(cc(cc4)C)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3S/c1-16-7-8-20(17(2)11-16)26-24(31)21(9-10-33-3)27-25(32)28-13-18-12-19(15-28)22-5-4-6-23(30)29(22)14-18/h4-8,11,18-19,21H,9-10,12-15H2,1-3H3,(H,26,31)(H,27,32)/t18-,19+,21+/m1/s1
• InChIKey: CTFGUTYJGFUJRU-DYXWJJEUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2,4-dimethylphenyl)-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-(2,4-dimethylphenyl)-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: 164254267
• PubChem CID: 1802173

CALCULATED PROPERTIES

• Acid pKa: 13.701076
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3795395
• LogD (pH = 7.4): 2.3795395
• Log P: 2.3795397
• Molar Refractivity: 136.0945 cm^3
• Polarizability: 50.314003 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