(3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid

C42H48F5N3O4 — CID 176789644

About (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid

(3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid (PubChem CID 176789644) has the molecular formula C42H48F5N3O4 and a molecular weight of 753.85 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid
• PubChem CID: 176789644
• Molecular Formula: C42H48F5N3O4
• Molecular Weight: 753.85 g/mol
• Exact Mass: 753.36
• IUPAC Name: (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid
• SMILES: CC#Cc1cc(-c2c(C)cccc2C)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/C42H48F5N3O4/c1-6-10-28-20-30(37-25(4)11-9-12-26(37)5)40(44)38(39(28)43)33(22-36(52)53)48-41(54)34(19-24(2)3)50-23-31(32(21-35(50)51)42(45,46)47)27-15-17-49(18-16-27)29-13-7-8-14-29/h9,11-12,20-21,23-24,27,29,33-34H,7-8,13-19,22H2,1-5H3,(H,48,54)(H,52,53)/t33-,34-/m0/s1
• InChIKey: SAAWOMGTLHNRBP-HEVIKAOCSA-N
• XLogP: 8.84
• TPSA: 91.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.85
LogP ≤ 5	8.84
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 (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid?

The IUPAC name of (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid (CID 176789644) is (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid.

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

The canonical SMILES for (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid is CC#Cc1cc(-c2c(C)cccc2C)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 (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid?

The InChIKey is SAAWOMGTLHNRBP-HEVIKAOCSA-N. The full InChI is InChI=1S/C42H48F5N3O4/c1-6-10-28-20-30(37-25(4)11-9-12-26(37)5)40(44)38(39(28)43)33(22-36(52)53)48-41(54)34(19-24(2)3)50-23-31(32(21-35(50)51)42(45,46)47)27-15-17-49(18-16-27)29-13-7-8-14-29/h9,11-12,20-21,23-24,27,29,33-34H,7-8,13-19,22H2,1-5H3,(H,48,54)(H,52,53)/t33-,34-/m0/s1.

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

(3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid has a molecular weight of 753.85 g/mol, XLogP of 8.84, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(2S)-2-[5-(1-cyclopentylpiperidin-4-yl)-2-oxo-4-(trifluoromethyl)-1-pyridinyl]-4-methylpentanoyl]amino]-3-[3-(2,6-dimethylphenyl)-2,6-difluoro-5-prop-1-ynylphenyl]propanoic acid is sourced from PubChem (CID 176789644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).