4-oxo-3-(quinolin-2-yl)-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 192543
• Molecular Formular: C34H29N3O6
• Molecular Mass: 575.61056
• Monoisotopic Mass: 575.20563566
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)cc2)c1nc2c(cc1)cccc2
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(n1)cccc2)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C34H29N3O6/c1-34(2,3)43-33(40)37-29(16-21-18-35-27-11-7-5-9-23(21)27)32(39)42-22-13-14-24-30(17-22)41-19-25(31(24)38)28-15-12-20-8-4-6-10-26(20)36-28/h4-15,17-19,29,35H,16H2,1-3H3,(H,37,40)/t29-/m1/s1
• InChIKey: BVCNNWKEECSGMM-GDLZYMKVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248453
• PubChem CID: 1556888

CALCULATED PROPERTIES

• Acid pKa: 12.904424
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 6.379902
• LogD (pH = 7.4): 6.38015
• Log P: 6.3801546
• Molar Refractivity: 158.854 cm^3
• Polarizability: 64.06459 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds