methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-(1H-indol-3-yl)propanoate

• ChemBase ID: 182338
• Molecular Formular: C30H29N3O6S
• Molecular Mass: 559.63276
• Monoisotopic Mass: 559.17770666
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)OC)Cc1c[nH]c3c1cccc3)C)c(c2)CC
• Canonical SMILES: COC(=O)[C@@H](Cc1c[nH]c2c1cccc2)NC(=O)C(Oc1cc2occ(c(=O)c2cc1CC)c1scc(n1)C)C
• InChI: InChI=1S/C30H29N3O6S/c1-5-18-10-21-26(38-14-22(27(21)34)29-32-16(2)15-40-29)12-25(18)39-17(3)28(35)33-24(30(36)37-4)11-19-13-31-23-9-7-6-8-20(19)23/h6-10,12-15,17,24,31H,5,11H2,1-4H3,(H,33,35)/t17?,24-/m1/s1
• InChIKey: BJOXTKUHYSNSTC-FZYLFJGDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxo-4H-chromen-7-yl]oxy}propanamido)-3-(1H-indol-3-yl)propanoate
• IUPAC Traditional name: methyl (2R)-2-(2-{[6-ethyl-3-(4-methyl-1,3-thiazol-2-yl)-4-oxochromen-7-yl]oxy}propanamido)-3-(1H-indol-3-yl)propanoate

Database IDs

• PubChem SID: 164238248
• PubChem CID: 16395421

CALCULATED PROPERTIES

• Molar Refractivity: 149.4732 cm^3
• Polarizability: 58.764805 Å^3
• Polar Surface Area: 119.61 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false
• Acid pKa: 11.693697
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.716805
• LogD (pH = 7.4): 4.7167864
• Log P: 4.716806

PROPERTIES

Product Information

• Description: *D-isomer
• Classification: Derivatives & analogs of Natural Compounds