1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid

C25H34N2O5 — CID 68840256

IUPAC1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)c(C)n2C(CCC(N)=O)CC2CCCCC2)c1
InChIInChI=1S/C25H34N2O5/c1-16-20(25(29)30)15-22(21-14-19(31-2)10-11-23(21)32-3)27(16)18(9-12-24(26)28)13-17-7-5-4-6-8-17/h10-11,14-15,17-18H,4-9,12-13H2,1-3H3,(H2,26,28)(H,29,30)
InChIKeyDZVSMJOHTVQDEL-UHFFFAOYSA-N
MW442.56 g/mol
LogP4.96
Rot. Bonds10

About 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid

1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 68840256) has the molecular formula C25H34N2O5 and a molecular weight of 442.56 g/mol. Its IUPAC name is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID68840256
Molecular FormulaC25H34N2O5
Molecular Weight442.56 g/mol
Exact Mass442.25
IUPAC Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCOc1ccc(OC)c(-c2cc(C(=O)O)c(C)n2C(CCC(N)=O)CC2CCCCC2)c1
InChIInChI=1S/C25H34N2O5/c1-16-20(25(29)30)15-22(21-14-19(31-2)10-11-23(21)32-3)27(16)18(9-12-24(26)28)13-17-7-5-4-6-8-17/h10-11,14-15,17-18H,4-9,12-13H2,1-3H3,(H2,26,28)(H,29,30)
InChIKeyDZVSMJOHTVQDEL-UHFFFAOYSA-N
XLogP4.96
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3-fluorophenyl)-2-methylpyrrole-3-carboxylic acid
CID 68838978
1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid
CID 87596131
2-(3-cyclopentyl-2-hydroxypropoxy)-5-methoxybenzoic acid
CID 103156154
5-(2,5-dimethoxyphenyl)-1-[2-(4-methoxyphenyl)ethyl]-2-methylpyrrole-3-carboxamide
CID 3825510
5-(cyclohexylmethyl)-2-methoxybenzoic acid
CID 162393610
5-(2,5-dimethoxyphenyl)-2-methyl-1-(4-phenylbutyl)pyrrole-3-carboxamide
CID 3825507
cyclododecylmethyl 2-(2,4-dimethoxyphenyl)-2-oxoacetate
CID 10023300
N-(cyclohexylmethyl)-3-(2,5-dimethoxyphenyl)-1-methylpyrazole-5-carboxamide
CID 121083958
2-cyclohexyloxy-4-methoxybenzoic acid
CID 61269041
2-bromo-1-(1-bromo-2-cyclohexylethyl)-4-methoxybenzene
CID 63443650
1-(cyclohexylmethyl)-5-(2-ethyl-5-methoxyphenyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 70948774
1-[2-(4-chlorophenyl)ethyl]-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxamide
CID 3825508

Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid (CID 68840256) is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid is COc1ccc(OC)c(-c2cc(C(=O)O)c(C)n2C(CCC(N)=O)CC2CCCCC2)c1.
What is the InChIKey of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is DZVSMJOHTVQDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5/c1-16-20(25(29)30)15-22(21-14-19(31-2)10-11-23(21)32-3)27(16)18(9-12-24(26)28)13-17-7-5-4-6-8-17/h10-11,14-15,17-18H,4-9,12-13H2,1-3H3,(H2,26,28)(H,29,30).
What are the key properties of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid?
1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 442.56 g/mol, XLogP of 4.96, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(2,5-dimethoxyphenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 68840256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).