4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

C30H42F3N3O6S — CID 71581686

IUPAC4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCc1c(C(=O)NCCC(C)(C)C(=O)O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(OC(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C30H42F3N3O6S/c1-19-22(26(37)34-15-14-29(5,6)27(38)39)17-23(36(19)18-20-10-8-7-9-11-20)21-12-13-25(24(16-21)42-30(31,32)33)43(40,41)35-28(2,3)4/h12-13,16-17,20,35H,7-11,14-15,18H2,1-6H3,(H,34,37)(H,38,39)
InChIKeyZFSIBJHQNBXZEG-UHFFFAOYSA-N
MW629.74 g/mol
LogP6.25
Rot. Bonds11

About 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid

4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (PubChem CID 71581686) has the molecular formula C30H42F3N3O6S and a molecular weight of 629.74 g/mol. Its IUPAC name is 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
PubChem CID71581686
Molecular FormulaC30H42F3N3O6S
Molecular Weight629.74 g/mol
Exact Mass629.27
IUPAC Name4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
SMILESCc1c(C(=O)NCCC(C)(C)C(=O)O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(OC(F)(F)F)c2)n1CC1CCCCC1
InChIInChI=1S/C30H42F3N3O6S/c1-19-22(26(37)34-15-14-29(5,6)27(38)39)17-23(36(19)18-20-10-8-7-9-11-20)21-12-13-25(24(16-21)42-30(31,32)33)43(40,41)35-28(2,3)4/h12-13,16-17,20,35H,7-11,14-15,18H2,1-6H3,(H,34,37)(H,38,39)
InChIKeyZFSIBJHQNBXZEG-UHFFFAOYSA-N
XLogP6.25
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.74
LogP ≤ 56.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[[1-(cyclohexylmethyl)-2-methyl-5-[3-methyl-5-(1-methylcyclopropyl)phenyl]pyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid
CID 146357562
5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-N-[(4-ethylsulfonylphenyl)methyl]-2-methylpyrrole-3-carboxamide
CID 118539245
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-N-(2,2-dimethyl-3-methylsulfonylpropyl)-2-methylpyrrole-3-carboxamide
CID 159155665
N-butyl-1-(cyclohexylmethyl)-5-(4-fluorophenyl)-2-methylpyrrole-3-carboxamide
CID 10022081
N-butyl-1-(cyclohexylmethyl)-5-[4-(2,2-difluoroethoxy)phenyl]-2-methylpyrrole-3-carboxamide
CID 153011506
N-butyl-1-(cyclohexylmethyl)-5-[4-(diethylamino)phenyl]-2-methylpyrrole-3-carboxamide
CID 58998936
5-[3-tert-butyl-4-(tert-butylsulfamoyl)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-sulfonamide
CID 66562837
1-(cyclopropylmethyl)-2-methyl-5-[4-(trifluoromethoxy)phenyl]pyrrole-3-carboxylic acid
CID 154050311
methyl 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-4-fluoropyrazole-3-carbonyl]amino]-2,2-dimethylbutanoate
CID 118539294
1-(cyclohexylmethyl)-5-[4-[(1-methoxy-2-methylpropan-2-yl)sulfamoyl]-3-(trifluoromethyl)phenyl]-2-methylpyrrole-3-sulfonamide
CID 70913773
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-[3,5-bis(trifluoromethyl)phenyl]-1-(cyclohexylmethyl)-2-methyl-N-piperidin-1-ylpyrrole-3-carboxamide
CID 58999141

Frequently Asked Questions

What is the IUPAC name of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The IUPAC name of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid (CID 71581686) is 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid.
What is the SMILES notation for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The canonical SMILES for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is Cc1c(C(=O)NCCC(C)(C)C(=O)O)cc(-c2ccc(S(=O)(=O)NC(C)(C)C)c(OC(F)(F)F)c2)n1CC1CCCCC1.
What is the InChIKey of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
The InChIKey is ZFSIBJHQNBXZEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42F3N3O6S/c1-19-22(26(37)34-15-14-29(5,6)27(38)39)17-23(36(19)18-20-10-8-7-9-11-20)21-12-13-25(24(16-21)42-30(31,32)33)43(40,41)35-28(2,3)4/h12-13,16-17,20,35H,7-11,14-15,18H2,1-6H3,(H,34,37)(H,38,39).
What are the key properties of 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid?
4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid has a molecular weight of 629.74 g/mol, XLogP of 6.25, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[4-(tert-butylsulfamoyl)-3-(trifluoromethoxy)phenyl]-1-(cyclohexylmethyl)-2-methylpyrrole-3-carbonyl]amino]-2,2-dimethylbutanoic acid is sourced from PubChem (CID 71581686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).