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

• ChemBase ID: 222671
• 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)c[nH]c2c1ccc(c2)NC(=O)CCC(=O)O
• Canonical SMILES: OC(=O)CCC(=O)Nc1ccc2c(c1)[nH]cc2C(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)27-16-4-5-17-18(10-26-19(17)9-16)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: HCNSAQHEJBVFLS-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-6-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-6-yl)carbamoyl]propanoic acid

Database IDs

• PubChem SID: 164278581
• PubChem CID: 42649063

CALCULATED PROPERTIES

• Acid pKa: 1.3225709
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -3.3419573
• LogD (pH = 7.4): -5.065239
• Log P: -2.0835729
• Molar Refractivity: 129.5083 cm^3
• Polarizability: 49.156174 Å^3
• Polar Surface Area: 143.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Rotamers (4:3)
• Classification: Rare Derivatives of Natural Compounds