(2S)-N-(2-ethylphenyl)-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: 197736
• 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)cccc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccccc1CC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3S/c1-3-18-7-4-5-8-20(18)26-24(31)21(11-12-33-2)27-25(32)28-14-17-13-19(16-28)22-9-6-10-23(30)29(22)15-17/h4-10,17,19,21H,3,11-16H2,1-2H3,(H,26,31)(H,27,32)/t17-,19+,21+/m1/s1
• InChIKey: XKTBFECTGPHMMU-LMNJBCLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(2-ethylphenyl)-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-ethylphenyl)-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: 164253646
• PubChem CID: 1751781

CALCULATED PROPERTIES

• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.382583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3106868
• LogD (pH = 7.4): 2.3106866
• Log P: 2.310687
• Molar Refractivity: 135.6543 cm^3
• Polarizability: 50.38992 Å^3
• Polar Surface Area: 81.75 Å^2

PROPERTIES

Product Information

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