(2S)-N-[(4-methylphenyl)methyl]-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: 197471
• Molecular Formular: C25H32N4O3S
• Molecular Mass: 468.61158
• Monoisotopic Mass: 468.2195119
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)NCc4ccc(cc4)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)NCc1ccc(cc1)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C25H32N4O3S/c1-17-6-8-18(9-7-17)13-26-24(31)21(10-11-33-2)27-25(32)28-14-19-12-20(16-28)22-4-3-5-23(30)29(22)15-19/h3-9,19-21H,10-16H2,1-2H3,(H,26,31)(H,27,32)/t19-,20+,21+/m1/s1
• InChIKey: AQZOYBCFMJQFTG-HKBOAZHASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-[(4-methylphenyl)methyl]-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-methylphenyl)methyl]-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: 164253381
• PubChem CID: 1751163

CALCULATED PROPERTIES

• Acid pKa: 14.788396
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5730227
• LogD (pH = 7.4): 1.5730231
• Log P: 1.5730231
• Molar Refractivity: 134.1075 cm^3
• Polarizability: 50.398834 Å^3
• Polar Surface Area: 81.75 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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