1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid

C31H46N2O4 — CID 87596131

IUPAC1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1C(CCC(N)=O)CC1CCCCC1
InChIInChI=1S/C31H46N2O4/c1-19-23(29(36)37)18-26(21-16-24(30(2,3)4)28(35)25(17-21)31(5,6)7)33(19)22(13-14-27(32)34)15-20-11-9-8-10-12-20/h16-18,20,22,35H,8-15H2,1-7H3,(H2,32,34)(H,36,37)
InChIKeyLQQMETKAPKGKRR-UHFFFAOYSA-N
MW510.72 g/mol
LogP7.24
Rot. Bonds8

About 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid

1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid (PubChem CID 87596131) has the molecular formula C31H46N2O4 and a molecular weight of 510.72 g/mol. Its IUPAC name is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid
PubChem CID87596131
Molecular FormulaC31H46N2O4
Molecular Weight510.72 g/mol
Exact Mass510.35
IUPAC Name1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1C(CCC(N)=O)CC1CCCCC1
InChIInChI=1S/C31H46N2O4/c1-19-23(29(36)37)18-26(21-16-24(30(2,3)4)28(35)25(17-21)31(5,6)7)33(19)22(13-14-27(32)34)15-20-11-9-8-10-12-20/h16-18,20,22,35H,8-15H2,1-7H3,(H2,32,34)(H,36,37)
InChIKeyLQQMETKAPKGKRR-UHFFFAOYSA-N
XLogP7.24
TPSA105.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 57.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The IUPAC name of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid (CID 87596131) is 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1C(CCC(N)=O)CC1CCCCC1.
What is the InChIKey of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid?
The InChIKey is LQQMETKAPKGKRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N2O4/c1-19-23(29(36)37)18-26(21-16-24(30(2,3)4)28(35)25(17-21)31(5,6)7)33(19)22(13-14-27(32)34)15-20-11-9-8-10-12-20/h16-18,20,22,35H,8-15H2,1-7H3,(H2,32,34)(H,36,37).
What are the key properties of 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid?
1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid has a molecular weight of 510.72 g/mol, XLogP of 7.24, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-amino-1-cyclohexyl-5-oxopentan-2-yl)-5-(3,5-ditert-butyl-4-hydroxyphenyl)-2-methylpyrrole-3-carboxylic acid is sourced from PubChem (CID 87596131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).