methyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylbutanoate

• ChemBase ID: 202786
• Molecular Formular: C23H27N3O3S
• Molecular Mass: 425.54378
• Monoisotopic Mass: 425.17731274
• SMILES: n12c([C@@H]3CN(C(=S)NCC(CC(=O)OC)c4ccccc4)C[C@H](C2)C3)cccc1=O
• Canonical SMILES: COC(=O)CC(c1ccccc1)CNC(=S)N1C[C@H]2C[C@@H](C1)c1n(C2)c(=O)ccc1
• InChI: InChI=1S/C23H27N3O3S/c1-29-22(28)11-18(17-6-3-2-4-7-17)12-24-23(30)25-13-16-10-19(15-25)20-8-5-9-21(27)26(20)14-16/h2-9,16,18-19H,10-15H2,1H3,(H,24,30)
• InChIKey: YCROBYNBHOLFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-{[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioyl]amino}-3-phenylbutanoate
• IUPAC Traditional name: methyl 4-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-diene-11-carbothioylamino]-3-phenylbutanoate

Database IDs

• PubChem SID: 164258696
• PubChem CID: 16400354

CALCULATED PROPERTIES

• Acid pKa: 14.238714
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7584167
• LogD (pH = 7.4): 1.7584167
• Log P: 1.7584169
• Molar Refractivity: 122.9332 cm^3
• Polarizability: 46.64691 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Derivatives & analogs of Natural Compounds