(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid

C36H41F3N4O4 — CID 176788900

About (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid

(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid (PubChem CID 176788900) has the molecular formula C36H41F3N4O4 and a molecular weight of 650.74 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid
• PubChem CID: 176788900
• Molecular Formula: C36H41F3N4O4
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.31
• IUPAC Name: (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid
• SMILES: C#Cc1ncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC(F)C3)cc(C(F)F)c2=O)cc1-c1c(C)cccc1C
• InChI: InChI=1S/C36H41F3N4O4/c1-6-29-27(33-22(4)8-7-9-23(33)5)16-25(18-40-29)30(17-32(44)45)41-35(46)31(14-21(2)3)43-19-24(15-28(34(38)39)36(43)47)10-12-42-13-11-26(37)20-42/h1,7-9,15-16,18-19,21,26,30-31,34H,10-14,17,20H2,2-5H3,(H,41,46)(H,44,45)/t26?,30-,31-/m0/s1
• InChIKey: JBFXUCOBNXPYEA-GIMKPLNSSA-N
• XLogP: 5.95
• TPSA: 104.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid (CID 176788900) is (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid.

What is the SMILES notation for (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid?

The canonical SMILES for (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid is C#Cc1ncc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2cc(CCN3CCC(F)C3)cc(C(F)F)c2=O)cc1-c1c(C)cccc1C.

What is the InChIKey of (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid?

The InChIKey is JBFXUCOBNXPYEA-GIMKPLNSSA-N. The full InChI is InChI=1S/C36H41F3N4O4/c1-6-29-27(33-22(4)8-7-9-23(33)5)16-25(18-40-29)30(17-32(44)45)41-35(46)31(14-21(2)3)43-19-24(15-28(34(38)39)36(43)47)10-12-42-13-11-26(37)20-42/h1,7-9,15-16,18-19,21,26,30-31,34H,10-14,17,20H2,2-5H3,(H,41,46)(H,44,45)/t26?,30-,31-/m0/s1.

What are the key properties of (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid?

(3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid has a molecular weight of 650.74 g/mol, XLogP of 5.95, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[3-(difluoromethyl)-5-[2-(3-fluoropyrrolidin-1-yl)ethyl]-2-oxo-1-pyridinyl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-6-ethynyl-3-pyridinyl]propanoic acid is sourced from PubChem (CID 176788900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).