4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

C30H42N2O3 — CID 146357562

IUPAC4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCc1cc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)c(C)n2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C30H42N2O3/c1-20-15-23(17-24(16-20)30(5)11-12-30)26-18-25(27(33)31-14-13-29(3,4)28(34)35)21(2)32(26)19-22-9-7-6-8-10-22/h15-18,22H,6-14,19H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyBCTHXHYYOSJDMQ-UHFFFAOYSA-N
MW478.68 g/mol
LogP6.63
Rot. Bonds9

About 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 146357562) has the molecular formula C30H42N2O3 and a molecular weight of 478.68 g/mol. Its IUPAC name is 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
PubChem CID146357562
Molecular FormulaC30H42N2O3
Molecular Weight478.68 g/mol
Exact Mass478.32
IUPAC Name4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCc1cc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)c(C)n2CC2CCCCC2)cc(C2(C)CC2)c1
InChIInChI=1S/C30H42N2O3/c1-20-15-23(17-24(16-20)30(5)11-12-30)26-18-25(27(33)31-14-13-29(3,4)28(34)35)21(2)32(26)19-22-9-7-6-8-10-22/h15-18,22H,6-14,19H2,1-5H3,(H,31,33)(H,34,35)
InChIKeyBCTHXHYYOSJDMQ-UHFFFAOYSA-N
XLogP6.63
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.68
LogP ≤ 56.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 71581686
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
N-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
CID 123231266
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methyl-N-[(3-methyloxetan-3-yl)methyl]pyrrole-3-carboxamide
CID 71566779
[1-(cyclohexylmethyl)-5-(3,5-ditert-butylphenyl)-2-methylpyrrol-3-yl]-cyclopropylmethanone
CID 118544985
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
5-(8-tert-butyl-1,4,4-trimethyl-2-oxo-3H-quinolin-6-yl)-1-(cyclohexylmethyl)-2-methyl-N-(oxetan-3-yl)pyrrole-3-carboxamide
CID 71582246
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carboxylic acid;piperidin-1-amine
CID 162621686
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 146357562) is 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is Cc1cc(-c2cc(C(=O)NCCC(C)(C)C(=O)O)c(C)n2CC2CCCCC2)cc(C2(C)CC2)c1.
What is the InChIKey of 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is BCTHXHYYOSJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N2O3/c1-20-15-23(17-24(16-20)30(5)11-12-30)26-18-25(27(33)31-14-13-29(3,4)28(34)35)21(2)32(26)19-22-9-7-6-8-10-22/h15-18,22H,6-14,19H2,1-5H3,(H,31,33)(H,34,35).
What are the key properties of 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 478.68 g/mol, XLogP of 6.63, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 146357562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).