3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

C31H42N2O4 — CID 118544866

IUPAC3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)O)cc(C3(C)CC3)c2)c1CC1CCCCC1
InChIInChI=1S/C31H42N2O4/c1-19-26(28(34)32-24-13-21(14-24)29(35)36)18-33(27(19)12-20-8-6-5-7-9-20)25-16-22(30(2,3)37)15-23(17-25)31(4)10-11-31/h15-18,20-21,24,37H,5-14H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyDRUOOARWHYGNGW-UHFFFAOYSA-N
MW506.69 g/mol
LogP5.78
Rot. Bonds8

About 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid

3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (PubChem CID 118544866) has the molecular formula C31H42N2O4 and a molecular weight of 506.69 g/mol. Its IUPAC name is 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
PubChem CID118544866
Molecular FormulaC31H42N2O4
Molecular Weight506.69 g/mol
Exact Mass506.31
IUPAC Name3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
SMILESCc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)O)cc(C3(C)CC3)c2)c1CC1CCCCC1
InChIInChI=1S/C31H42N2O4/c1-19-26(28(34)32-24-13-21(14-24)29(35)36)18-33(27(19)12-20-8-6-5-7-9-20)25-16-22(30(2,3)37)15-23(17-25)31(4)10-11-31/h15-18,20-21,24,37H,5-14H2,1-4H3,(H,32,34)(H,35,36)
InChIKeyDRUOOARWHYGNGW-UHFFFAOYSA-N
XLogP5.78
TPSA91.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.69
LogP ≤ 55.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid with MolForge

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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-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-cyclohexylsulfinyl-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 90037629
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
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
1-(3-tert-butyl-4-tert-butylsulfinamoylphenyl)-N-cyclobutyl-5-(cyclohexylmethyl)-4-methylpyrrole-3-carboxamide
CID 144567397
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
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]-4-(cyclohexylmethyl)-N-(thietan-3-yl)-1,3-thiazole-2-carboxamide
CID 118186038
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
4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
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-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid (CID 118544866) is 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is Cc1c(C(=O)NC2CC(C(=O)O)C2)cn(-c2cc(C(C)(C)O)cc(C3(C)CC3)c2)c1CC1CCCCC1.
What is the InChIKey of 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
The InChIKey is DRUOOARWHYGNGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42N2O4/c1-19-26(28(34)32-24-13-21(14-24)29(35)36)18-33(27(19)12-20-8-6-5-7-9-20)25-16-22(30(2,3)37)15-23(17-25)31(4)10-11-31/h15-18,20-21,24,37H,5-14H2,1-4H3,(H,32,34)(H,35,36).
What are the key properties of 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid?
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid has a molecular weight of 506.69 g/mol, XLogP of 5.78, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 118544866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).