ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate

• ChemBase ID: 2058
• Molecular Formular: C31H41FN4O7
• Molecular Mass: 600.6782432
• Monoisotopic Mass: 600.29592789
• SMILES: CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@@H](CC(=O)[C@@H](NC(=O)c1noc(C)c1)C(C)C)Cc1ccc(F)cc1
• Canonical SMILES: CCOC(=O)CC[C@@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](Cc1ccc(cc1)F)CC(=O)[C@H](C(C)C)NC(=O)c1noc(c1)C
• InChI: InChI=1S/C31H41FN4O7/c1-5-42-27(38)11-10-24(16-21-12-13-33-29(21)39)34-30(40)22(15-20-6-8-23(32)9-7-20)17-26(37)28(18(2)3)35-31(41)25-14-19(4)43-36-25/h6-9,14,18,21-22,24,28H,5,10-13,15-17H2,1-4H3,(H,33,39)(H,34,40)(H,35,41)/t21-,22+,24-,28-/m0/s1
• InChIKey: LMIUALQNZXJHOG-TYFYUWPDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
• IUPAC Traditional name: ethyl (4S)-4-[(2R,5S)-2-[(4-fluorophenyl)methyl]-6-methyl-5-[(5-methyl-1,2-oxazol-3-yl)formamido]-4-oxoheptanamido]-5-[(3S)-2-oxopyrrolidin-3-yl]pentanoate
• Synonyms: 4-{2-(4-Fluoro-Benzyl)-6-Methyl-5-[(5-Methyl-Isoxazole-3-Carbonyl)-Amino]-4-Oxo-Heptanoylamino}-5-(2-Oxo-Pyrrolidin-3-Yl)-Pentanoic Acid Ethyl Ester

Database IDs

• PubChem SID: 160965512; 46505563
• PubChem CID: 46936345

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.4963
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.823013
• LogD (pH = 7.4): 2.8230119
• Log P: 2.823015
• Molar Refractivity: 156.3048 cm^3
• Polarizability: 59.683533 Å^3
• Polar Surface Area: 156.7 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

ALOGPS 2.1

• Log P: 2.59
• LOG S: -4.18
• Solubility (Water): 4.00e-02 g/l

DETAILS

DrugBank - DB02313

Drug information: experimental