(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid

C27H31N3O5 — CID 129226509

IUPAC(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)nn1C1CCCC1
InChIInChI=1S/C27H31N3O5/c1-34-23-13-8-14-24(35-2)25(23)22-17-21(29-30(22)19-11-6-7-12-19)26(31)28-20(27(32)33)16-15-18-9-4-3-5-10-18/h3-5,8-10,13-14,17,19-20H,6-7,11-12,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-/m0/s1
InChIKeyZXHKUXYJLPLWKL-FQEVSTJZSA-N
MW477.56 g/mol
LogP4.50
Rot. Bonds10

About (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid

(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (PubChem CID 129226509) has the molecular formula C27H31N3O5 and a molecular weight of 477.56 g/mol. Its IUPAC name is (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
PubChem CID129226509
Molecular FormulaC27H31N3O5
Molecular Weight477.56 g/mol
Exact Mass477.23
IUPAC Name(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)nn1C1CCCC1
InChIInChI=1S/C27H31N3O5/c1-34-23-13-8-14-24(35-2)25(23)22-17-21(29-30(22)19-11-6-7-12-19)26(31)28-20(27(32)33)16-15-18-9-4-3-5-10-18/h3-5,8-10,13-14,17,19-20H,6-7,11-12,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-/m0/s1
InChIKeyZXHKUXYJLPLWKL-FQEVSTJZSA-N
XLogP4.50
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.56
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
CID 129220365
(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride
CID 164615607
N-(1-amino-1-oxo-5-piperidin-1-ylpentan-3-yl)-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129204538
N-[(E,3R)-5-(cyclobutylamino)-5-oxo-1-pyridin-2-ylpent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226881
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 118568683
methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 146176362
N-[(3S)-1-(cyclobutylamino)-5-(2,6-dimethylpiperidin-1-yl)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129226285
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)ethylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118569011
N-[5-(2-azaspiro[3.3]heptan-2-yl)-1-(cyclobutylamino)-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 145329481
N-[1-(cyclobutylamino)-5-morpholin-4-yl-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 164942956
5-(2,6-dimethoxyphenyl)-N-[1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylbutyl)pyrazole-3-carboxamide;ethane
CID 144973915
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-[2-(dimethylamino)butylamino]-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568864

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The IUPAC name of (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid (CID 129226509) is (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid.
What is the SMILES notation for (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The canonical SMILES for (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCc2ccccc2)C(=O)O)nn1C1CCCC1.
What is the InChIKey of (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
The InChIKey is ZXHKUXYJLPLWKL-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H31N3O5/c1-34-23-13-8-14-24(35-2)25(23)22-17-21(29-30(22)19-11-6-7-12-19)26(31)28-20(27(32)33)16-15-18-9-4-3-5-10-18/h3-5,8-10,13-14,17,19-20H,6-7,11-12,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-/m0/s1.
What are the key properties of (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid?
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid has a molecular weight of 477.56 g/mol, XLogP of 4.50, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 129226509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).