(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid

C27H37N3O5 — CID 118568683

IUPAC(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1CC1CCCCC1
InChIInChI=1S/C27H37N3O5/c1-34-22-14-9-15-23(35-2)24(22)21-16-20(29-30(21)17-18-10-5-3-6-11-18)26(31)28-25(27(32)33)19-12-7-4-8-13-19/h9,14-16,18-19,25H,3-8,10-13,17H2,1-2H3,(H,28,31)(H,32,33)/t25-/m0/s1
InChIKeyYYADMEUXJHXDQO-VWLOTQADSA-N
MW483.61 g/mol
LogP4.91
Rot. Bonds9

About (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid

(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid (PubChem CID 118568683) has the molecular formula C27H37N3O5 and a molecular weight of 483.61 g/mol. Its IUPAC name is (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid.

Molecular Properties

Compound Name(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
PubChem CID118568683
Molecular FormulaC27H37N3O5
Molecular Weight483.61 g/mol
Exact Mass483.27
IUPAC Name(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid
SMILESCOc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1CC1CCCCC1
InChIInChI=1S/C27H37N3O5/c1-34-22-14-9-15-23(35-2)24(22)21-16-20(29-30(21)17-18-10-5-3-6-11-18)26(31)28-25(27(32)33)19-12-7-4-8-13-19/h9,14-16,18-19,25H,3-8,10-13,17H2,1-2H3,(H,28,31)(H,32,33)/t25-/m0/s1
InChIKeyYYADMEUXJHXDQO-VWLOTQADSA-N
XLogP4.91
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid with MolForge

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Related Compounds

2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carbonyl]amino]acetic acid;2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carbonyl]amino]acetic acid;ethane
CID 144973811
2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetic acid
CID 118568687
methyl 2-[[(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]acetyl]amino]acetate
CID 118568796
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-propylpyrazole-3-carbonyl]amino]pentanoic acid
CID 129226897
2-[[1-(4-carbamoylnaphthalen-1-yl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-2-cyclohexylacetic acid
CID 23364593
N-[3-cyclohexyl-1-(methylamino)-1-oxopropan-2-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 139393490
methyl 2-[[(3S)-3-[[1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoyl]amino]acetate
CID 118568873
N-[1-(butylamino)-4-methyl-1-oxopentan-3-yl]-1-(cyclohexylmethyl)-5-(2-methoxy-6-phenylmethoxyphenyl)pyrazole-3-carboxamide
CID 122414317
N-[(3S)-1-(cyclohexylmethylamino)-5-methyl-1-oxohexan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568563
(2S)-2-[[1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoic acid
CID 129226509
N-[(3S)-1-amino-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-ethylbutyl)pyrazole-3-carboxamide
CID 118569027
N-[(3S)-1-(cyclobutylamino)-5-cyclohexyl-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylbutyl)pyrazole-3-carboxamide
CID 118568977

Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid?
The IUPAC name of (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid (CID 118568683) is (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid.
What is the SMILES notation for (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid?
The canonical SMILES for (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid is COc1cccc(OC)c1-c1cc(C(=O)N[C@H](C(=O)O)C2CCCCC2)nn1CC1CCCCC1.
What is the InChIKey of (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid?
The InChIKey is YYADMEUXJHXDQO-VWLOTQADSA-N. The full InChI is InChI=1S/C27H37N3O5/c1-34-22-14-9-15-23(35-2)24(22)21-16-20(29-30(21)17-18-10-5-3-6-11-18)26(31)28-25(27(32)33)19-12-7-4-8-13-19/h9,14-16,18-19,25H,3-8,10-13,17H2,1-2H3,(H,28,31)(H,32,33)/t25-/m0/s1.
What are the key properties of (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid?
(2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid has a molecular weight of 483.61 g/mol, XLogP of 4.91, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyclohexyl-2-[[1-(cyclohexylmethyl)-5-(2,6-dimethoxyphenyl)pyrazole-3-carbonyl]amino]acetic acid is sourced from PubChem (CID 118568683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).