(2S)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

• ChemBase ID: 196934
• Molecular Formular: C27H23N3O4
• Molecular Mass: 453.48922
• Monoisotopic Mass: 453.16885623
• SMILES: N1(C2OC(=O)c3c2cccc3)[C@H](C(=O)Nc2cc3c(n(c4c3cccc4)CC)cc2)CCC1=O
• Canonical SMILES: CCn1c2ccc(cc2c2c1cccc2)NC(=O)[C@@H]1CCC(=O)N1C1OC(=O)c2c1cccc2
• InChI: InChI=1S/C27H23N3O4/c1-2-29-21-10-6-5-7-17(21)20-15-16(11-12-22(20)29)28-25(32)23-13-14-24(31)30(23)26-18-8-3-4-9-19(18)27(33)34-26/h3-12,15,23,26H,2,13-14H2,1H3,(H,28,32)/t23-,26?/m0/s1
• InChIKey: UOGNJVNULYHNQX-ZZHFZYNASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-N-(9-ethyl-9H-carbazol-3-yl)-5-oxo-1-(3-oxo-1,3-dihydro-2-benzofuran-1-yl)pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S)-N-(9-ethylcarbazol-3-yl)-5-oxo-1-(3-oxo-1H-2-benzofuran-1-yl)pyrrolidine-2-carboxamide

Database IDs

• PubChem SID: 164252844
• PubChem CID: 16398874

CALCULATED PROPERTIES

• Acid pKa: 13.111021
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.1487355
• LogD (pH = 7.4): 4.1487346
• Log P: 4.1487355
• Molar Refractivity: 127.7278 cm^3
• Polarizability: 50.799183 Å^3
• Polar Surface Area: 80.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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