3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C31H42N2O4S — CID 90037629

IUPAC3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1S(=O)C1CCCCC1
InChIInChI=1S/C31H42N2O4S/c1-19-26(27(34)32-23-13-20(14-23)29(35)36)18-33(28(19)38(37)25-9-7-6-8-10-25)24-16-21(30(2,3)4)15-22(17-24)31(5)11-12-31/h15-18,20,23,25H,6-14H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyNHGNBVPLPCEFCC-UHFFFAOYSA-N
MW538.75 g/mol
LogP6.17
Rot. Bonds7

About 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 90037629) has the molecular formula C31H42N2O4S and a molecular weight of 538.75 g/mol. Its IUPAC name is 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID90037629
Molecular FormulaC31H42N2O4S
Molecular Weight538.75 g/mol
Exact Mass538.29
IUPAC Name3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1S(=O)C1CCCCC1
InChIInChI=1S/C31H42N2O4S/c1-19-26(27(34)32-23-13-20(14-23)29(35)36)18-33(28(19)38(37)25-9-7-6-8-10-25)24-16-21(30(2,3)4)15-22(17-24)31(5)11-12-31/h15-18,20,23,25H,6-14H2,1-5H3,(H,32,34)(H,35,36)
InChIKeyNHGNBVPLPCEFCC-UHFFFAOYSA-N
XLogP6.17
TPSA88.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.75
LogP ≤ 56.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118539267
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544866
2-[3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-2,4-dimethylpyrrole-3-carbonyl]amino]cyclobutyl]acetic acid
CID 123901064
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
CID 144567397
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-2-chloro-1-(cyclohexylmethyl)pyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid;5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-2,4-dichloro-1-(cyclohexylmethyl)-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 159605122
3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]-1-methylcyclobutane-1-carboxylic acid
CID 118185903
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
3-[[5-[2-chloro-3-methyl-4-(2-methylbutan-2-ylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 71581689
3-[[5-[3-tert-butyl-5-(1,1-difluoroethyl)phenyl]-4-(cyclohexylmethyl)-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118185729

Frequently Asked Questions

What is the IUPAC name of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 90037629) is 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)c1S(=O)C1CCCCC1.
What is the InChIKey of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is NHGNBVPLPCEFCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4S/c1-19-26(27(34)32-23-13-20(14-23)29(35)36)18-33(28(19)38(37)25-9-7-6-8-10-25)24-16-21(30(2,3)4)15-22(17-24)31(5)11-12-31/h15-18,20,23,25H,6-14H2,1-5H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 538.75 g/mol, XLogP of 6.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 90037629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).