3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 185270
• Molecular Formular: C35H34N2O8
• Molecular Mass: 610.65306
• Monoisotopic Mass: 610.23151606
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)c1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCCO2)C)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C35H34N2O8/c1-20-31(21-10-13-28-30(17-21)42-15-7-14-41-28)32(38)25-12-11-23(18-29(25)43-20)44-33(39)27(37-34(40)45-35(2,3)4)16-22-19-36-26-9-6-5-8-24(22)26/h5-6,8-13,17-19,27,36H,7,14-16H2,1-4H3,(H,37,40)/t27-/m1/s1
• InChIKey: ORGVYSONNBFESV-HHHXNRCGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: 3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164241180
• PubChem CID: 16396237

CALCULATED PROPERTIES

• Acid pKa: 12.986191
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.6118145
• LogD (pH = 7.4): 5.6118135
• Log P: 5.6118145
• Molar Refractivity: 166.9466 cm^3
• Polarizability: 65.43107 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Rare Derivatives of Natural Compounds