methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxo-4H-chromen-3-yl)oxy]benzoate

• ChemBase ID: 180729
• Molecular Formular: C36H28N2O9
• Molecular Mass: 632.61552
• Monoisotopic Mass: 632.17948049
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OCc1ccccc1)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C36H28N2O9/c1-43-34(40)23-11-13-25(14-12-23)46-32-21-44-31-18-26(15-16-28(31)33(32)39)47-35(41)30(17-24-19-37-29-10-6-5-9-27(24)29)38-36(42)45-20-22-7-3-2-4-8-22/h2-16,18-19,21,30,37H,17,20H2,1H3,(H,38,42)/t30-/m1/s1
• InChIKey: GNXZVDUHDINQON-SSEXGKCCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxo-4H-chromen-3-yl)oxy]benzoate
• IUPAC Traditional name: methyl 4-[(7-{[(2R)-2-{[(benzyloxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoyl]oxy}-4-oxochromen-3-yl)oxy]benzoate

Database IDs

• PubChem SID: 164236639
• PubChem CID: 16395038

CALCULATED PROPERTIES

• Acid pKa: 12.86892
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.3995805
• LogD (pH = 7.4): 6.399579
• Log P: 6.3995805
• Molar Refractivity: 169.9122 cm^3
• Polarizability: 66.537224 Å^3
• Polar Surface Area: 142.25 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds