3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid

C34H41FN2O3 — CID 121417193

About 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid

3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid (PubChem CID 121417193) has the molecular formula C34H41FN2O3 and a molecular weight of 544.71 g/mol. Its IUPAC name is 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid.

Molecular Properties

• Compound Name: 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid
• PubChem CID: 121417193
• Molecular Formula: C34H41FN2O3
• Molecular Weight: 544.71 g/mol
• Exact Mass: 544.31
• IUPAC Name: 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid
• SMILES: CCC(CC(=O)O)c1cccc(NC(=O)C(c2ccc(-c3cncc(CC(C)C)c3)c(F)c2)C2CCCC2)c1C
• InChI: InChI=1S/C34H41FN2O3/c1-5-24(18-32(38)39)28-11-8-12-31(22(28)4)37-34(40)33(25-9-6-7-10-25)26-13-14-29(30(35)17-26)27-16-23(15-21(2)3)19-36-20-27/h8,11-14,16-17,19-21,24-25,33H,5-7,9-10,15,18H2,1-4H3,(H,37,40)(H,38,39)
• InChIKey: PTZJTFCAMUHYHR-UHFFFAOYSA-N
• XLogP: 8.28
• TPSA: 79.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.71
LogP ≤ 5	8.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid?

The IUPAC name of 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid (CID 121417193) is 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid.

What is the SMILES notation for 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid?

The canonical SMILES for 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid is CCC(CC(=O)O)c1cccc(NC(=O)C(c2ccc(-c3cncc(CC(C)C)c3)c(F)c2)C2CCCC2)c1C.

What is the InChIKey of 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid?

The InChIKey is PTZJTFCAMUHYHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41FN2O3/c1-5-24(18-32(38)39)28-11-8-12-31(22(28)4)37-34(40)33(25-9-6-7-10-25)26-13-14-29(30(35)17-26)27-16-23(15-21(2)3)19-36-20-27/h8,11-14,16-17,19-21,24-25,33H,5-7,9-10,15,18H2,1-4H3,(H,37,40)(H,38,39).

What are the key properties of 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid?

3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid has a molecular weight of 544.71 g/mol, XLogP of 8.28, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 121417193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).