(3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

C43H50F5N3O4 — CID 176789612

About (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid

(3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (PubChem CID 176789612) has the molecular formula C43H50F5N3O4 and a molecular weight of 767.88 g/mol. Its IUPAC name is (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.

Molecular Properties

• Compound Name: (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
• PubChem CID: 176789612
• Molecular Formula: C43H50F5N3O4
• Molecular Weight: 767.88 g/mol
• Exact Mass: 767.37
• IUPAC Name: (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cc(C)cc2C)c(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)c1F
• InChI: InChI=1S/C43H50F5N3O4/c1-7-10-29-20-31(38-26(5)18-25(4)19-27(38)6)41(45)39(40(29)44)34(22-37(53)54)49-42(55)35(17-24(2)3)51-23-32(33(21-36(51)52)43(46,47)48)28-13-15-50(16-14-28)30-11-8-9-12-30/h18-21,23-24,28,30,34-35H,8-9,11-17,22H2,1-6H3,(H,49,55)(H,53,54)/t34-,35-/m1/s1
• InChIKey: MJGWRFMWFKZOOF-VSJLXWSYSA-N
• XLogP: 9.15
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.88
LogP ≤ 5	9.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The IUPAC name of (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid (CID 176789612) is (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid.

What is the SMILES notation for (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The canonical SMILES for (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is CC#Cc1cc(-c2c(C)cc(C)cc2C)c(F)c([C@@H](CC(=O)O)NC(=O)[C@@H](CC(C)C)n2cc(C3CCN(C4CCCC4)CC3)c(C(F)(F)F)cc2=O)c1F.

What is the InChIKey of (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

The InChIKey is MJGWRFMWFKZOOF-VSJLXWSYSA-N. The full InChI is InChI=1S/C43H50F5N3O4/c1-7-10-29-20-31(38-26(5)18-25(4)19-27(38)6)41(45)39(40(29)44)34(22-37(53)54)49-42(55)35(17-24(2)3)51-23-32(33(21-36(51)52)43(46,47)48)28-13-15-50(16-14-28)30-11-8-9-12-30/h18-21,23-24,28,30,34-35H,8-9,11-17,22H2,1-6H3,(H,49,55)(H,53,54)/t34-,35-/m1/s1.

What are the key properties of (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid?

(3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid has a molecular weight of 767.88 g/mol, XLogP of 9.15, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-[[(2R)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[2,6-difluoro-3-prop-1-ynyl-5-(2,4,6-trimethylphenyl)phenyl]propanoic acid is sourced from PubChem (CID 176789612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).