(2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide

• ChemBase ID: 2084
• Molecular Formular: C29H37F5N4O6
• Molecular Mass: 632.619296
• Monoisotopic Mass: 632.26332602
• SMILES: CC(C)[C@@H](NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C(=O)N1CCC[C@@H]1C(=O)N[C@H](C(C)C)C(=O)C(F)(F)C(F)(F)F
• Canonical SMILES: CC([C@H](C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C(=O)C(C(F)(F)F)(F)F)C(C)C)NC(=O)c1ccc(cc1)C(=O)N1CCOCC1)C
• InChI: InChI=1S/C29H37F5N4O6/c1-16(2)21(23(39)28(30,31)29(32,33)34)35-25(41)20-6-5-11-38(20)27(43)22(17(3)4)36-24(40)18-7-9-19(10-8-18)26(42)37-12-14-44-15-13-37/h7-10,16-17,20-22H,5-6,11-15H2,1-4H3,(H,35,41)(H,36,40)/t20-,21-,22-/m1/s1
• InChIKey: XQAMVCHQGHAELT-YPAWHYETSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2R)-1-[(2R)-3-methyl-2-{[4-(morpholine-4-carbonyl)phenyl]formamido}butanoyl]-N-[(3R)-5,5,6,6,6-pentafluoro-2-methyl-4-oxohexan-3-yl]pyrrolidine-2-carboxamide
• Synonyms: Mdl 101,146

Database IDs

• CAS Number: 149859-17-6
• PubChem SID: 46506771; 160965538
• PubChem CID: 46936357

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.318469
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 3.3110104
• LogD (pH = 7.4): 3.3105526
• Log P: 3.3110166
• Molar Refractivity: 148.0623 cm^3
• Polarizability: 55.509323 Å^3
• Polar Surface Area: 125.12 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 3.03
• LOG S: -4.89
• Solubility (Water): 8.09e-03 g/l

DETAILS

DrugBank - DB02341

Drug information: experimental