(2R)-N-(2-aminoacetyl)-2-{[(2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide

• ChemBase ID: 183535
• Molecular Formular: C31H35FN4O7
• Molecular Mass: 594.6306032
• Monoisotopic Mass: 594.2489777
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N1[C@@H](C(=O)N[C@@H](C(=O)NC(=O)CN)CC(C)C)CCC1)cc2)c1ccc(cc1)F
• Canonical SMILES: NCC(=O)NC(=O)[C@H](NC(=O)[C@H]1CCCN1C(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc(cc1)F)C)CC(C)C
• InChI: InChI=1S/C31H35FN4O7/c1-17(2)13-23(30(40)35-26(37)15-33)34-31(41)24-5-4-12-36(24)27(38)16-42-21-10-11-22-25(14-21)43-18(3)28(29(22)39)19-6-8-20(32)9-7-19/h6-11,14,17,23-24H,4-5,12-13,15-16,33H2,1-3H3,(H,34,41)(H,35,37,40)/t23-,24-/m1/s1
• InChIKey: YYDNTRUSBQCYPN-DNQXCXABSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(2-aminoacetyl)-2-{[(2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide
• IUPAC Traditional name: (2R)-N-(2-aminoacetyl)-2-{[(2R)-1-(2-{[3-(4-fluorophenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetyl)pyrrolidin-2-yl]formamido}-4-methylpentanamide

Database IDs

• PubChem SID: 164239445
• PubChem CID: 16395731

CALCULATED PROPERTIES

• Acid pKa: 11.359514
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 0.74288344
• LogD (pH = 7.4): 1.6701227
• Log P: 1.7139286
• Molar Refractivity: 155.0288 cm^3
• Polarizability: 59.663353 Å^3
• Polar Surface Area: 157.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds