ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate

C28H42N4O6 — CID 139393473

IUPACethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C28H42N4O6/c1-9-38-25(33)13-14-29-27(34)20(15-17(2)3)30-28(35)21-16-22(32(31-21)19(6)18(4)5)26-23(36-7)11-10-12-24(26)37-8/h10-12,16-20H,9,13-15H2,1-8H3,(H,29,34)(H,30,35)
InChIKeyPIAGWOOHDMKRRY-UHFFFAOYSA-N
MW530.67 g/mol
LogP4.00
Rot. Bonds14

About ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate

ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate (PubChem CID 139393473) has the molecular formula C28H42N4O6 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate
PubChem CID139393473
Molecular FormulaC28H42N4O6
Molecular Weight530.67 g/mol
Exact Mass530.31
IUPAC Nameethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1
InChIInChI=1S/C28H42N4O6/c1-9-38-25(33)13-14-29-27(34)20(15-17(2)3)30-28(35)21-16-22(32(31-21)19(6)18(4)5)26-23(36-7)11-10-12-24(26)37-8/h10-12,16-20H,9,13-15H2,1-8H3,(H,29,34)(H,30,35)
InChIKeyPIAGWOOHDMKRRY-UHFFFAOYSA-N
XLogP4.00
TPSA120.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.67
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-naphthalen-1-ylpyrazole-3-carbonyl]amino]acetic acid
CID 90644392
(2S)-2-cyclohexyl-2-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]acetic acid
CID 90644397
1-[[5-(2,6-Dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 90644398
N-[(3S)-1-(cyclobutylamino)-1-oxo-5-piperidin-1-ylpentan-3-yl]-1-cyclopentyl-5-(2,6-dimethoxyphenyl)pyrazole-3-carboxamide
CID 118568534
(3S)-3-[[5-(2,6-dimethoxyphenyl)-1-(4-fluorophenyl)pyrazole-3-carbonyl]amino]-5-methylhexanoic acid
CID 118568646
N-[(3S)-5-cyclohexyl-1-[[(2R)-2-hydroxybutyl]amino]-1-oxopentan-3-yl]-5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568652
methyl 2-[[(2S)-2-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]-4-phenylbutanoyl]amino]acetate
CID 118568750
(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoic acid
CID 118568751
methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]amino]acetate
CID 118568763
methyl 2-[[(3S)-5-cyclohexyl-3-[[5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)pyrazole-3-carbonyl]amino]pentanoyl]-methylamino]acetate
CID 118568772
5-(2,6-dimethoxyphenyl)-N-[(2S)-1-(2-hydroxybutylamino)-1-oxo-4-phenylbutan-2-yl]-1-(2-methylpropyl)pyrazole-3-carboxamide
CID 118568958
5-(2,6-dimethoxyphenyl)-1-(2-methylpropyl)-N-[(2S)-1-oxo-1-(2-oxobutylamino)-4-phenylbutan-2-yl]pyrazole-3-carboxamide
CID 118568960

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate (CID 139393473) is ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate is CCOC(=O)CCNC(=O)C(CC(C)C)NC(=O)c1cc(-c2c(OC)cccc2OC)n(C(C)C(C)C)n1.
What is the InChIKey of ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate?
The InChIKey is PIAGWOOHDMKRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N4O6/c1-9-38-25(33)13-14-29-27(34)20(15-17(2)3)30-28(35)21-16-22(32(31-21)19(6)18(4)5)26-23(36-7)11-10-12-24(26)37-8/h10-12,16-20H,9,13-15H2,1-8H3,(H,29,34)(H,30,35).
What are the key properties of ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate?
ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate has a molecular weight of 530.67 g/mol, XLogP of 4.00, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[[5-(2,6-dimethoxyphenyl)-1-(3-methylbutan-2-yl)pyrazole-3-carbonyl]amino]-4-methylpentanoyl]amino]propanoate is sourced from PubChem (CID 139393473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).