(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid

C30H33ClN2O3 — CID 121417237

IUPAC(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cccc(NC(=O)[C@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1C
InChIInChI=1S/C30H33ClN2O3/c1-3-20(16-28(34)35)26-9-6-10-27(19(26)2)33-30(36)29(22-7-4-5-8-22)23-13-11-21(12-14-23)24-15-25(31)18-32-17-24/h6,9-15,17-18,20,22,29H,3-5,7-8,16H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m0/s1
InChIKeyXISHDDDEWVNNQR-WRONEBCDSA-N
MW505.06 g/mol
LogP7.59
Rot. Bonds9

About (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid

(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid (PubChem CID 121417237) has the molecular formula C30H33ClN2O3 and a molecular weight of 505.06 g/mol. Its IUPAC name is (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
PubChem CID121417237
Molecular FormulaC30H33ClN2O3
Molecular Weight505.06 g/mol
Exact Mass504.22
IUPAC Name(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
SMILESCC[C@@H](CC(=O)O)c1cccc(NC(=O)[C@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1C
InChIInChI=1S/C30H33ClN2O3/c1-3-20(16-28(34)35)26-9-6-10-27(19(26)2)33-30(36)29(22-7-4-5-8-22)23-13-11-21(12-14-23)24-15-25(31)18-32-17-24/h6,9-15,17-18,20,22,29H,3-5,7-8,16H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m0/s1
InChIKeyXISHDDDEWVNNQR-WRONEBCDSA-N
XLogP7.59
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.06
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclohexylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426962
3-[3-[[2-cyclopentyl-2-[4-(5-ethyl-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]butanoic acid
CID 121426864
(2R)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417195
(2S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]-2-methylpropanoic acid
CID 121417048
3-[3-[[2-cyclopentyl-2-[4-(5-ethoxy-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]-3-cyclopropylpropanoic acid
CID 121426862
3-[3-[[2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopropylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121417224
3-[3-[[2-[4-[5-(2-chloropropyl)-3-pyridinyl]-3-fluorophenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid
CID 121426934
3-[3-[[2-cyclopentyl-2-[3-fluoro-4-[5-(2-methylpropyl)-3-pyridinyl]phenyl]acetyl]amino]-2-methylphenyl]pentanoic acid
CID 121417193
3-[3-[[2-[4-(5-chloro-6-methyl-3-pyridinyl)phenyl]-2-cyclobutylacetyl]amino]-2-methylphenyl]butanoic acid;ethane
CID 145102010
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid
CID 121426960
3-[3-[[2-[4-(5-chloro-3-pyridinyl)-3-methylphenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]propanoic acid;ethane
CID 145102022
3-[3-[[2-cyclopentyl-2-[4-(5-fluoro-3-pyridinyl)phenyl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 121426879

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The IUPAC name of (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid (CID 121417237) is (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid.
What is the SMILES notation for (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The canonical SMILES for (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid is CC[C@@H](CC(=O)O)c1cccc(NC(=O)[C@H](c2ccc(-c3cncc(Cl)c3)cc2)C2CCCC2)c1C.
What is the InChIKey of (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
The InChIKey is XISHDDDEWVNNQR-WRONEBCDSA-N. The full InChI is InChI=1S/C30H33ClN2O3/c1-3-20(16-28(34)35)26-9-6-10-27(19(26)2)33-30(36)29(22-7-4-5-8-22)23-13-11-21(12-14-23)24-15-25(31)18-32-17-24/h6,9-15,17-18,20,22,29H,3-5,7-8,16H2,1-2H3,(H,33,36)(H,34,35)/t20-,29-/m0/s1.
What are the key properties of (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid?
(3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid has a molecular weight of 505.06 g/mol, XLogP of 7.59, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[3-[[(2S)-2-[4-(5-chloro-3-pyridinyl)phenyl]-2-cyclopentylacetyl]amino]-2-methylphenyl]pentanoic acid is sourced from PubChem (CID 121417237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).