ethyl 4-[(2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]amino}butanamido]benzoate

• ChemBase ID: 195768
• Molecular Formular: C26H32N4O5S
• Molecular Mass: 512.62108
• Monoisotopic Mass: 512.20934114
• SMILES: n12c([C@@H]3CN(C(=O)N[C@H](C(=O)Nc4ccc(C(=O)OCC)cc4)CCSC)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: CSCC[C@@H](C(=O)Nc1ccc(cc1)C(=O)OCC)NC(=O)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C26H32N4O5S/c1-3-35-25(33)18-7-9-20(10-8-18)27-24(32)21(11-12-36-2)28-26(34)29-14-17-13-19(16-29)22-5-4-6-23(31)30(22)15-17/h4-10,17,19,21H,3,11-16H2,1-2H3,(H,27,32)(H,28,34)/t17-,19+,21+/m1/s1
• InChIKey: MKRHQGOTJVOMNR-LMNJBCLMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[(2S)-4-(methylsulfanyl)-2-{[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonyl]amino}butanamido]benzoate
• IUPAC Traditional name: ethyl 4-[(2S)-4-(methylsulfanyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbonylamino]butanamido]benzoate

Database IDs

• PubChem SID: 164251678
• PubChem CID: 1799335

CALCULATED PROPERTIES

• Acid pKa: 12.668903
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7129816
• LogD (pH = 7.4): 1.7129797
• Log P: 1.7129819
• Molar Refractivity: 142.786 cm^3
• Polarizability: 53.08106 Å^3
• Polar Surface Area: 108.05 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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