2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid

C32H31ClN2O3 — CID 69119086

IUPAC2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2cc(CC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)O)ccc2n1
InChIInChI=1S/C32H31ClN2O3/c1-20-6-5-7-21(2)29(20)27-15-9-23-18-22(8-14-26(23)34-27)19-28(30(36)37)35-31(38)32(16-3-4-17-32)24-10-12-25(33)13-11-24/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyQHDVFFWJZJEPGO-UHFFFAOYSA-N
MW527.06 g/mol
LogP6.80
Rot. Bonds7

About 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid

2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid (PubChem CID 69119086) has the molecular formula C32H31ClN2O3 and a molecular weight of 527.06 g/mol. Its IUPAC name is 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
PubChem CID69119086
Molecular FormulaC32H31ClN2O3
Molecular Weight527.06 g/mol
Exact Mass526.20
IUPAC Name2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid
SMILESCc1cccc(C)c1-c1ccc2cc(CC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)O)ccc2n1
InChIInChI=1S/C32H31ClN2O3/c1-20-6-5-7-21(2)29(20)27-15-9-23-18-22(8-14-26(23)34-27)19-28(30(36)37)35-31(38)32(16-3-4-17-32)24-10-12-25(33)13-11-24/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,35,38)(H,36,37)
InChIKeyQHDVFFWJZJEPGO-UHFFFAOYSA-N
XLogP6.80
TPSA79.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.06
LogP ≤ 56.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid with MolForge

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Related Compounds

2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2-methoxyphenyl)quinolin-6-yl]propanoic acid
CID 68593766
(2S)-2-[(2,6-dichlorobenzoyl)amino]-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]propanoic acid;sulfane
CID 161039986
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(2-piperidin-1-ylbenzoyl)amino]propanoic acid
CID 69118704
(2S)-3-(4-methoxyphenyl)-2-[(1-phenylcyclopentanecarbonyl)amino]propanoic acid
CID 54228911
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[(2S)-1-methylsulfonylpiperidine-2-carbonyl]amino]propanoic acid
CID 24755561
2-[[1-(4-chlorophenyl)cyclopropanecarbonyl]amino]pentanoic acid
CID 43630613
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[[4-[[(1,1-dihydroxythiolan-3-yl)amino]methyl]benzoyl]amino]propanoic acid
CID 69118727
(2S)-2-[(2-chloro-6-methylbenzoyl)amino]-3-[2-(2-nitrophenyl)quinolin-6-yl]propanoic acid
CID 11431805
(2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3-oxo-7-oxaspiro[3.5]non-1-en-1-yl)amino]propanoic acid
CID 87722212
(2R)-3-[2-(2,6-dimethoxyphenyl)quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 68592486
(2S)-2-[[3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]piperidine-1-carboxylic acid
CID 68592571
methyl (2S)-3-[2-(2,6-dichlorophenyl)quinolin-6-yl]-2-[(3,5-dichloropyridine-4-carbonyl)amino]propanoate
CID 11999284

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The IUPAC name of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid (CID 69119086) is 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid.
What is the SMILES notation for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The canonical SMILES for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid is Cc1cccc(C)c1-c1ccc2cc(CC(NC(=O)C3(c4ccc(Cl)cc4)CCCC3)C(=O)O)ccc2n1.
What is the InChIKey of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
The InChIKey is QHDVFFWJZJEPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN2O3/c1-20-6-5-7-21(2)29(20)27-15-9-23-18-22(8-14-26(23)34-27)19-28(30(36)37)35-31(38)32(16-3-4-17-32)24-10-12-25(33)13-11-24/h5-15,18,28H,3-4,16-17,19H2,1-2H3,(H,35,38)(H,36,37).
What are the key properties of 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid?
2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid has a molecular weight of 527.06 g/mol, XLogP of 6.80, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-chlorophenyl)cyclopentanecarbonyl]amino]-3-[2-(2,6-dimethylphenyl)quinolin-6-yl]propanoic acid is sourced from PubChem (CID 69119086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).