3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 184798
• Molecular Formular: C34H29F3N2O8
• Molecular Mass: 650.5978696
• Monoisotopic Mass: 650.18760056
• SMILES: c1(c(c(=O)c2c(o1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)c1cc2c(OCCO2)cc1)C(F)(F)F
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C(F)(F)F)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H29F3N2O8/c1-33(2,3)47-32(42)39-24(14-19-17-38-23-7-5-4-6-21(19)23)31(41)45-20-9-10-22-26(16-20)46-30(34(35,36)37)28(29(22)40)18-8-11-25-27(15-18)44-13-12-43-25/h4-11,15-17,24,38H,12-14H2,1-3H3,(H,39,42)/t24-/m1/s1
• InChIKey: ORGFYMVNMFQORV-XMMPIXPASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-2-(trifluoromethyl)chromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164240708
• PubChem CID: 16396087

CALCULATED PROPERTIES

• Acid pKa: 12.48632
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 6.150143
• LogD (pH = 7.4): 6.15014
• Log P: 6.150143
• Molar Refractivity: 162.7827 cm^3
• Polarizability: 62.82733 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds