5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide

C33H50N2O3S — CID 149175856

IUPAC5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CS(C)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C33H50N2O3S/c1-23-28(30(36)34-21-32(5,6)22-39(8,37)38)19-29(35(23)20-24-12-10-9-11-13-24)25-16-26(31(2,3)4)18-27(17-25)33(7)14-15-33/h16-19,24H,9-15,20-22H2,1-8H3,(H,34,36)
InChIKeyWZYXUUNDJXOOMX-UHFFFAOYSA-N
MW554.84 g/mol
LogP7.19
Rot. Bonds9

About 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide (PubChem CID 149175856) has the molecular formula C33H50N2O3S and a molecular weight of 554.84 g/mol. Its IUPAC name is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide.

Molecular Properties

Compound Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
PubChem CID149175856
Molecular FormulaC33H50N2O3S
Molecular Weight554.84 g/mol
Exact Mass554.35
IUPAC Name5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
SMILESCc1c(C(=O)NCC(C)(C)CS(C)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C33H50N2O3S/c1-23-28(30(36)34-21-32(5,6)22-39(8,37)38)19-29(35(23)20-24-12-10-9-11-13-24)25-16-26(31(2,3)4)18-27(17-25)33(7)14-15-33/h16-19,24H,9-15,20-22H2,1-8H3,(H,34,36)
InChIKeyWZYXUUNDJXOOMX-UHFFFAOYSA-N
XLogP7.19
TPSA68.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.84
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
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-[(4-carbamoyloxan-4-yl)methyl]-1-(cyclohexylmethyl)-2-methyl-5-[3-(1-methylcyclopropyl)-5-propan-2-ylphenyl]pyrrole-3-carboxamide
CID 123231266
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
5-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
5-[3-tert-butyl-4-[tert-butylsulfanyl(methyl)amino]phenyl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide
CID 146357438
3-tert-butyl-5-[1-(cyclohexylmethyl)-5-methyl-4-sulfamoylpyrrol-2-yl]benzamide
CID 70913607
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-N-[2-(2-hydroxypropanoylamino)-2-methylpropyl]-1,3-thiazole-2-carboxamide
CID 118188735
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384

Frequently Asked Questions

What is the IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?
The IUPAC name of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide (CID 149175856) is 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide.
What is the SMILES notation for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?
The canonical SMILES for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide is Cc1c(C(=O)NCC(C)(C)CS(C)(=O)=O)cc(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1.
What is the InChIKey of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?
The InChIKey is WZYXUUNDJXOOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50N2O3S/c1-23-28(30(36)34-21-32(5,6)22-39(8,37)38)19-29(35(23)20-24-12-10-9-11-13-24)25-16-26(31(2,3)4)18-27(17-25)33(7)14-15-33/h16-19,24H,9-15,20-22H2,1-8H3,(H,34,36).
What are the key properties of 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide?
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide has a molecular weight of 554.84 g/mol, XLogP of 7.19, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide is sourced from PubChem (CID 149175856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).