(2S)-N-(4-butoxyphenyl)-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: 195522
• Molecular Formular: C27H36N4O4S
• Molecular Mass: 512.66414
• Monoisotopic Mass: 512.24572665
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(cc4)OCCCC)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CCCCOc1ccc(cc1)NC(=O)[C@@H](NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1)CCSC
• InChI: InChI=1S/C27H36N4O4S/c1-3-4-13-35-22-10-8-21(9-11-22)28-26(33)23(12-14-36-2)29-27(34)30-16-19-15-20(18-30)24-6-5-7-25(32)31(24)17-19/h5-11,19-20,23H,3-4,12-18H2,1-2H3,(H,28,33)(H,29,34)/t19-,20+,23+/m1/s1
• InChIKey: SQYIAIOWZXIXEK-QTEQDKRBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(4-butoxyphenyl)-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-butoxyphenyl)-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: 164251432
• PubChem CID: 16398596

CALCULATED PROPERTIES

• Acid pKa: 13.698697
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.5189245
• LogD (pH = 7.4): 2.5189245
• Log P: 2.5189247
• Molar Refractivity: 146.3489 cm^3
• Polarizability: 54.832127 Å^3
• Polar Surface Area: 90.98 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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