3-[(3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl}-1H-indol-5-yl)carbamoyl]propanoic acid

• ChemBase ID: 222912
• Molecular Formular: C25H26N4O6
• Molecular Mass: 478.49714
• Monoisotopic Mass: 478.18523457
• SMILES: c1(C(N2C[C@@H]3c4n(c(=O)ccc4)C[C@H](C2)C3)C(=O)O)c2c([nH]c1)ccc(c2)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc2c(c1)c(c[nH]2)C(N1C[C@@H]2C[C@H](C1)c1n(C2)c(=O)ccc1)C(=O)O
• InChI: InChI=1S/C25H26N4O6/c30-21(6-7-23(32)33)27-16-4-5-19-17(9-16)18(10-26-19)24(25(34)35)28-11-14-8-15(13-28)20-2-1-3-22(31)29(20)12-14/h1-5,9-10,14-15,24,26H,6-8,11-13H2,(H,27,30)(H,32,33)(H,34,35)
• InChIKey: PZZBPKXEDYSWOH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1H-indol-5-yl)carbamoyl]propanoic acid
• IUPAC Traditional name: 3-[(3-{carboxy[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.0^2,^7]trideca-2,4-dien-11-yl]methyl}-1H-indol-5-yl)carbamoyl]propanoic acid

Database IDs

• PubChem SID: 164278822
• PubChem CID: 45490564

CALCULATED PROPERTIES

• Acid pKa: 1.3675818
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.4563375
• LogD (pH = 7.4): -5.145565
• Log P: -2.0917573
• Molar Refractivity: 129.5083 cm^3
• Polarizability: 49.156017 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds