(7S)-N-[2-(1H-indol-3-yl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-6-carboxamide

• ChemBase ID: 217530
• Molecular Formular: C28H29N3O4
• Molecular Mass: 471.54756
• Monoisotopic Mass: 471.21580642
• SMILES: [C@@H]12C(=O)N(C[C@@]31O[C@H]([C@@H]2C(=O)NCCc1c[nH]c2c1cccc2)C=C3)[C@H](c1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)[C@@H](N1C[C@]23[C@@H](C1=O)[C@H]([C@@H](O3)C=C2)C(=O)NCCc1c[nH]c2c1cccc2)C
• InChI: InChI=1S/C28H29N3O4/c1-17(18-7-9-20(34-2)10-8-18)31-16-28-13-11-23(35-28)24(25(28)27(31)33)26(32)29-14-12-19-15-30-22-6-4-3-5-21(19)22/h3-11,13,15,17,23-25,30H,12,14,16H2,1-2H3,(H,29,32)/t17-,23-,24-,25+,28-/m0/s1
• InChIKey: OGQCTAMMMCLXTA-LWALJSHISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (7S)-N-[2-(1H-indol-3-yl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide
• IUPAC Traditional name: (7S)-N-[2-(1H-indol-3-yl)ethyl]-3-[1-(4-methoxyphenyl)ethyl]-4-oxo-10-oxa-3-azatricyclo[5.2.1.0^1,^5]dec-8-ene-6-carboxamide

Database IDs

• PubChem SID: 164273440
• PubChem CID: 40854570

CALCULATED PROPERTIES

• Acid pKa: 15.412483
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6675355
• LogD (pH = 7.4): 2.6675355
• Log P: 2.6675355
• Molar Refractivity: 132.6191 cm^3
• Polarizability: 52.2586 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds