(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride

C26H37ClN4O6 — CID 164615607

IUPAC(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIInChI=1S/C26H36N4O6.ClH/c1-34-22-8-5-9-23(35-2)25(22)21-17-20(28-30(21)19-6-3-4-7-19)26(33)27-18(16-24(31)32)10-11-29-12-14-36-15-13-29;/h5,8-9,17-19H,3-4,6-7,10-16H2,1-2H3,(H,27,33)(H,31,32);1H/t18-;/m0./s1
InChIKeyPEFUGZAQGNGEGI-FERBBOLQSA-N
MW537.06 g/mol
LogP3.40
Rot. Bonds11

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

(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride (PubChem CID 164615607) has the molecular formula C26H37ClN4O6 and a molecular weight of 537.06 g/mol. Its IUPAC name is (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride.

Molecular Properties

Compound Name(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride
PubChem CID164615607
Molecular FormulaC26H37ClN4O6
Molecular Weight537.06 g/mol
Exact Mass536.24
IUPAC Name(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)O)nn1C1CCCC1.Cl
InChIInChI=1S/C26H36N4O6.ClH/c1-34-22-8-5-9-23(35-2)25(22)21-17-20(28-30(21)19-6-3-4-7-19)26(33)27-18(16-24(31)32)10-11-29-12-14-36-15-13-29;/h5,8-9,17-19H,3-4,6-7,10-16H2,1-2H3,(H,27,33)(H,31,32);1H/t18-;/m0./s1
InChIKeyPEFUGZAQGNGEGI-FERBBOLQSA-N
XLogP3.40
TPSA115.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.06
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-(cyclobutylamino)-5-morpholin-4-yl-1-oxopentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 164942956
N-(1-amino-1-oxo-5-piperidin-1-ylpentan-3-yl)-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 129204538
5-(2-chloro-6-methoxyphenyl)-N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentylpyrazole-3-carboxamide
CID 129226767
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
3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]pent-4-enoic acid
CID 129220365
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
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 129226509
N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide;N-[(3R)-5-(cyclobutylamino)-5-oxopent-1-en-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylcyclopentyl)pyrazole-3-carboxamide;N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2,3-dimethylcyclopentyl)pyrazole-3-carboxamide;hydrochloride
CID 159230686
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carbonyl]amino]pentanoic acid
CID 129226897
methyl 2-[[3-[[1-cyclooctyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 146176362
N-[1-(cyclobutylamino)-5-morpholin-4-yl-1-oxopentan-3-yl]-1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 164942995
3-[[1-cyclopentyl-5-[2-(trifluoromethyl)phenyl]pyrazole-3-carbonyl]amino]-5-(3,4-difluoropyrrolidin-1-yl)pentanoic acid;hydrochloride
CID 145329461

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride?
The IUPAC name of (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride (CID 164615607) is (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride.
What is the SMILES notation for (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride?
The canonical SMILES for (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride is COc1cccc(OC)c1-c1cc(C(=O)N[C@@H](CCN2CCOCC2)CC(=O)O)nn1C1CCCC1.Cl.
What is the InChIKey of (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride?
The InChIKey is PEFUGZAQGNGEGI-FERBBOLQSA-N. The full InChI is InChI=1S/C26H36N4O6.ClH/c1-34-22-8-5-9-23(35-2)25(22)21-17-20(28-30(21)19-6-3-4-7-19)26(33)27-18(16-24(31)32)10-11-29-12-14-36-15-13-29;/h5,8-9,17-19H,3-4,6-7,10-16H2,1-2H3,(H,27,33)(H,31,32);1H/t18-;/m0./s1.
What are the key properties of (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride?
(3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride has a molecular weight of 537.06 g/mol, XLogP of 3.40, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-morpholin-4-ylpentanoic acid;hydrochloride is sourced from PubChem (CID 164615607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).