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

• ChemBase ID: 195763
• Molecular Formular: C26H34N4O3S
• Molecular Mass: 482.63816
• Monoisotopic Mass: 482.23516197
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)C(C)C)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)C(C)C)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H34N4O3S/c1-17(2)19-7-9-21(10-8-19)27-25(32)22(11-12-34-3)28-26(33)29-14-18-13-20(16-29)23-5-4-6-24(31)30(23)15-18/h4-10,17-18,20,22H,11-16H2,1-3H3,(H,27,32)(H,28,33)/t18-,20+,22+/m1/s1
• InChIKey: JJSJJLMOXHITNQ-CBQOVEMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}-N-[4-(propan-2-yl)phenyl]butanamide
• IUPAC Traditional name: (2S)-N-(4-isopropylphenyl)-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: 164251673
• PubChem CID: 1799327

CALCULATED PROPERTIES

• Acid pKa: 13.537257
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5977058
• LogD (pH = 7.4): 2.5977058
• Log P: 2.597706
• Molar Refractivity: 140.2029 cm^3
• Polarizability: 52.22747 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