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

• ChemBase ID: 183270
• Molecular Formular: C33H30N2O9
• Molecular Mass: 598.5993
• Monoisotopic Mass: 598.19513055
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)Oc1ccc(C(=O)OC)cc1
• Canonical SMILES: COC(=O)c1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C33H30N2O9/c1-33(2,3)44-32(39)35-26(15-20-17-34-25-8-6-5-7-23(20)25)31(38)43-22-13-14-24-27(16-22)41-18-28(29(24)36)42-21-11-9-19(10-12-21)30(37)40-4/h5-14,16-18,26,34H,15H2,1-4H3,(H,35,39)
• InChIKey: IHTNDYJRDXZPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239180
• PubChem CID: 3362705

CALCULATED PROPERTIES

• Acid pKa: 12.891526
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.729067
• LogD (pH = 7.4): 5.7290654
• Log P: 5.729067
• Molar Refractivity: 159.1052 cm^3
• Polarizability: 62.484047 Å^3
• Polar Surface Area: 142.25 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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