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

C94H120Cl4N8O12S2 — CID 159605122

IUPAC3-[[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
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)c(C(=O)NC3CCOCC3)c(Cl)n2CC2CCCCC2)c2ccccc12.CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CC(C(=O)O)C3)c(Cl)n2CC2CCCCC2)c2ccccc12.Cc1c(C(=O)NC2CC(C(=O)O)C2)c(Cl)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C32H43ClN2O3.C31H39Cl2N3O4S.C31H38ClN3O5S/c1-19-26(29(36)34-25-15-22(16-25)30(37)38)27(33)28(35(19)18-20-9-7-6-8-10-20)21-13-23(31(2,3)4)17-24(14-21)32(5)11-12-32;1-31(2,3)35-41(38,39)25-14-13-24(22-11-7-8-12-23(22)25)28-27(32)26(30(37)34-21-15-17-40-18-16-21)29(33)36(28)19-20-9-5-4-6-10-20;1-31(2,3)34-41(39,40)27-14-13-23(22-11-7-8-12-24(22)27)26-17-25(29(36)33-21-15-20(16-21)30(37)38)28(32)35(26)18-19-9-5-4-6-10-19/h13-14,17,20,22,25H,6-12,15-16,18H2,1-5H3,(H,34,36)(H,37,38);7-8,11-14,20-21,35H,4-6,9-10,15-19H2,1-3H3,(H,34,37);7-8,11-14,17,19-21,34H,4-6,9-10,15-16,18H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyMLZFQFGUFLJNJH-UHFFFAOYSA-N
MW1759.98 g/mol
LogP21.03
Rot. Bonds22

About 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

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 (PubChem CID 159605122) has the molecular formula C94H120Cl4N8O12S2 and a molecular weight of 1759.98 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[[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
PubChem CID159605122
Molecular FormulaC94H120Cl4N8O12S2
Molecular Weight1759.98 g/mol
Exact Mass1756.72
IUPAC Name3-[[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
SMILESCC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)c(C(=O)NC3CCOCC3)c(Cl)n2CC2CCCCC2)c2ccccc12.CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CC(C(=O)O)C3)c(Cl)n2CC2CCCCC2)c2ccccc12.Cc1c(C(=O)NC2CC(C(=O)O)C2)c(Cl)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1
InChIInChI=1S/C32H43ClN2O3.C31H39Cl2N3O4S.C31H38ClN3O5S/c1-19-26(29(36)34-25-15-22(16-25)30(37)38)27(33)28(35(19)18-20-9-7-6-8-10-20)21-13-23(31(2,3)4)17-24(14-21)32(5)11-12-32;1-31(2,3)35-41(38,39)25-14-13-24(22-11-7-8-12-23(22)25)28-27(32)26(30(37)34-21-15-17-40-18-16-21)29(33)36(28)19-20-9-5-4-6-10-20;1-31(2,3)34-41(39,40)27-14-13-23(22-11-7-8-12-24(22)27)26-17-25(29(36)33-21-15-20(16-21)30(37)38)28(32)35(26)18-19-9-5-4-6-10-19/h13-14,17,20,22,25H,6-12,15-16,18H2,1-5H3,(H,34,36)(H,37,38);7-8,11-14,20-21,35H,4-6,9-10,15-19H2,1-3H3,(H,34,37);7-8,11-14,17,19-21,34H,4-6,9-10,15-16,18H2,1-3H3,(H,33,36)(H,37,38)
InChIKeyMLZFQFGUFLJNJH-UHFFFAOYSA-N
XLogP21.03
TPSA278.26 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001759.98
LogP ≤ 521.03
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-chloro-1-(cyclohexylmethyl)-N-[3-(dihydroxymethyl)cyclobutyl]-2-methylpyrrole-3-carboxamide
CID 146357606
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
5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-1,3-oxazole-2-carboxamide;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]-2,3-dichlorophenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;4-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylic acid;3-[[5-[4-[(tert-butylamino)-methylidene-oxo-λ6-sulfanyl]naphthalen-1-yl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-4-(cyclohexylmethyl)-1,3-oxazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 158345366
5-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 149175856
5-[7-(tert-butylsulfamoyl)-1,3-benzothiazol-4-yl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide;5-[4-(tert-butylsulfamoyl)-8-fluoronaphthalen-1-yl]-1-(cyclohexylmethyl)-N-(2-hydroxy-2-methylpropyl)-2-methylpyrrole-3-carboxamide;3-[[5-[4-(tert-butylsulfamoyl)-8-fluoronaphthalen-1-yl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid;3-[[1-(cyclohexylmethyl)-5-[2,3-dichloro-4-(2,2-dimethylbutylsulfonyl)phenyl]-2-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 159866786
5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-(cyclohexylmethyl)-N-(oxan-4-yl)-1,3-oxazole-2-carboxamide
CID 72551200
1-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-5-(cyclohexylmethyl)-4-methyl-N-(oxan-4-yl)pyrrole-3-carboxamide
CID 118544782
3-[[1-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-5-(cyclohexylmethyl)-1,2,4-triazole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544987
4-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-N-cyclobutyl-5-(cyclohexylmethyl)-1-methylpyrrole-2-carboxamide
CID 144567384
3-[[1-[3-tert-butyl-5-(1-methylcyclopropyl)phenyl]-5-(cyclohexanecarbonyl)-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118539267
3-[[5-[4-(tert-butylsulfamoyl)naphthalen-1-yl]-4-cyclohexyl-1,3-thiazole-2-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118186116
3-[[5-(cyclohexylmethyl)-1-[3-(2-hydroxypropan-2-yl)-5-(1-methylcyclopropyl)phenyl]-4-methylpyrrole-3-carbonyl]amino]cyclobutane-1-carboxylic acid
CID 118544866

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)NS(=O)(=O)c1ccc(-c2c(Cl)c(C(=O)NC3CCOCC3)c(Cl)n2CC2CCCCC2)c2ccccc12.CC(C)(C)NS(=O)(=O)c1ccc(-c2cc(C(=O)NC3CC(C(=O)O)C3)c(Cl)n2CC2CCCCC2)c2ccccc12.Cc1c(C(=O)NC2CC(C(=O)O)C2)c(Cl)c(-c2cc(C(C)(C)C)cc(C3(C)CC3)c2)n1CC1CCCCC1.
What is the InChIKey of 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?
The InChIKey is MLZFQFGUFLJNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H43ClN2O3.C31H39Cl2N3O4S.C31H38ClN3O5S/c1-19-26(29(36)34-25-15-22(16-25)30(37)38)27(33)28(35(19)18-20-9-7-6-8-10-20)21-13-23(31(2,3)4)17-24(14-21)32(5)11-12-32;1-31(2,3)35-41(38,39)25-14-13-24(22-11-7-8-12-23(22)25)28-27(32)26(30(37)34-21-15-17-40-18-16-21)29(33)36(28)19-20-9-5-4-6-10-20;1-31(2,3)34-41(39,40)27-14-13-23(22-11-7-8-12-24(22)27)26-17-25(29(36)33-21-15-20(16-21)30(37)38)28(32)35(26)18-19-9-5-4-6-10-19/h13-14,17,20,22,25H,6-12,15-16,18H2,1-5H3,(H,34,36)(H,37,38);7-8,11-14,20-21,35H,4-6,9-10,15-19H2,1-3H3,(H,34,37);7-8,11-14,17,19-21,34H,4-6,9-10,15-16,18H2,1-3H3,(H,33,36)(H,37,38).
What are the key properties of 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?
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 has a molecular weight of 1759.98 g/mol, XLogP of 21.03, 22 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159605122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).