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

• ChemBase ID: 182011
• Molecular Formular: C26H32N4O6S
• Molecular Mass: 528.62048
• Monoisotopic Mass: 528.20425576
• SMILES: c1(c2nc(cs2)C)c(=O)c2c(oc1)cc(OC(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)C)c(c2)CC
• Canonical SMILES: CCc1cc2c(cc1OC(C(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C)C)occ(c2=O)c1scc(n1)C
• InChI: InChI=1S/C26H32N4O6S/c1-6-16-8-17-21(35-11-18(23(17)32)26-29-14(4)12-37-26)9-20(16)36-15(5)24(33)30-19(7-13(2)3)25(34)28-10-22(27)31/h8-9,11-13,15,19H,6-7,10H2,1-5H3,(H2,27,31)(H,28,34)(H,30,33)/t15?,19-/m1/s1
• InChIKey: YQCYGLFYPYLVLC-XCWJXAQQSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164237921
• PubChem CID: 16395338

CALCULATED PROPERTIES

• Acid pKa: 11.692384
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 2.157707
• LogD (pH = 7.4): 2.1576881
• Log P: 2.157708
• Molar Refractivity: 137.2979 cm^3
• Polarizability: 53.077103 Å^3
• Polar Surface Area: 149.71 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds