3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid

C29H31ClN2O3 — CID 121417269

IUPAC3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1cc(C2(CC(=O)Nc3cccc(CCC(=O)O)c3C)CCCC2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C29H31ClN2O3/c1-19-14-23(9-10-25(19)22-15-24(30)18-31-17-22)29(12-3-4-13-29)16-27(33)32-26-7-5-6-21(20(26)2)8-11-28(34)35/h5-7,9-10,14-15,17-18H,3-4,8,11-13,16H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVOFFKGKGDBHDPO-UHFFFAOYSA-N
MW491.03 g/mol
LogP6.88
Rot. Bonds8

About 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid

3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid (PubChem CID 121417269) has the molecular formula C29H31ClN2O3 and a molecular weight of 491.03 g/mol. Its IUPAC name is 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid
PubChem CID121417269
Molecular FormulaC29H31ClN2O3
Molecular Weight491.03 g/mol
Exact Mass490.20
IUPAC Name3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid
SMILESCc1cc(C2(CC(=O)Nc3cccc(CCC(=O)O)c3C)CCCC2)ccc1-c1cncc(Cl)c1
InChIInChI=1S/C29H31ClN2O3/c1-19-14-23(9-10-25(19)22-15-24(30)18-31-17-22)29(12-3-4-13-29)16-27(33)32-26-7-5-6-21(20(26)2)8-11-28(34)35/h5-7,9-10,14-15,17-18H,3-4,8,11-13,16H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyVOFFKGKGDBHDPO-UHFFFAOYSA-N
XLogP6.88
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.03
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid (CID 121417269) is 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid is Cc1cc(C2(CC(=O)Nc3cccc(CCC(=O)O)c3C)CCCC2)ccc1-c1cncc(Cl)c1.
What is the InChIKey of 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid?
The InChIKey is VOFFKGKGDBHDPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O3/c1-19-14-23(9-10-25(19)22-15-24(30)18-31-17-22)29(12-3-4-13-29)16-27(33)32-26-7-5-6-21(20(26)2)8-11-28(34)35/h5-7,9-10,14-15,17-18H,3-4,8,11-13,16H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid?
3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid has a molecular weight of 491.03 g/mol, XLogP of 6.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[1-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]cyclopentyl]acetyl]amino]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 121417269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).