tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

C62H84F2N10O12S2 — CID 158808935

IUPACtert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H40FN5O5S.C21H27FN4O3S.C10H17NO4/c1-19(20-7-11-22(32)12-8-20)33-29(38)21-9-13-23(14-10-21)36-43(40,41)24-15-16-25-26(18-24)35-28(34-25)27-6-5-17-37(27)30(39)42-31(2,3)4;1-13(14-2-6-16(22)7-3-14)25-21(27)15-4-8-17(9-5-15)26-30(28,29)18-10-11-19(23)20(24)12-18;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,11-12,15-16,18-19,21,23,27,36H,5-6,9-10,13-14,17H2,1-4H3,(H,33,38)(H,34,35);2-3,6-7,10-13,15,17,26H,4-5,8-9,23-24H2,1H3,(H,25,27);7H,4-6H2,1-3H3,(H,12,13)/t19-,21?,23?,27+;13-,15?,17?;7-/m110/s1
InChIKeyIUKWEXNMEHNYFR-OKRYZOIESA-N
MW1263.54 g/mol
LogP9.66
Rot. Bonds14

About tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid

tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 158808935) has the molecular formula C62H84F2N10O12S2 and a molecular weight of 1263.54 g/mol. Its IUPAC name is tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Nametert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
PubChem CID158808935
Molecular FormulaC62H84F2N10O12S2
Molecular Weight1263.54 g/mol
Exact Mass1262.57
IUPAC Nametert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CC1)c1ccc(F)cc1
InChIInChI=1S/C31H40FN5O5S.C21H27FN4O3S.C10H17NO4/c1-19(20-7-11-22(32)12-8-20)33-29(38)21-9-13-23(14-10-21)36-43(40,41)24-15-16-25-26(18-24)35-28(34-25)27-6-5-17-37(27)30(39)42-31(2,3)4;1-13(14-2-6-16(22)7-3-14)25-21(27)15-4-8-17(9-5-15)26-30(28,29)18-10-11-19(23)20(24)12-18;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,11-12,15-16,18-19,21,23,27,36H,5-6,9-10,13-14,17H2,1-4H3,(H,33,38)(H,34,35);2-3,6-7,10-13,15,17,26H,4-5,8-9,23-24H2,1H3,(H,25,27);7H,4-6H2,1-3H3,(H,12,13)/t19-,21?,23?,27+;13-,15?,17?;7-/m110/s1
InChIKeyIUKWEXNMEHNYFR-OKRYZOIESA-N
XLogP9.66
TPSA327.64 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001263.54
LogP ≤ 59.66
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[(2-pyrrolidin-2-yl-3H-benzimidazol-5-yl)sulfonylamino]cyclohexane-1-carboxamide
CID 66710182
4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(oxan-4-yl)-3H-benzimidazol-5-yl]sulfonylamino]cyclohexane-1-carboxamide;N-[(1R)-1-(4-fluorophenyl)ethyl]-4-[[2-(oxan-4-yl)-3H-indol-5-yl]sulfonylamino]cyclohexane-1-carboxamide;methane;oxane-4-carboxylic acid
CID 160693637
4-[(2-anilino-3H-benzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-phenylethyl]cyclohexane-1-carboxamide
CID 90216894
4-[(2-ethynyl-1H-indol-6-yl)sulfonylamino]-N-[1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 129275319
4-[(2-cyclopropyl-1H-indol-6-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 90096658
4-[(1,2-dimethylbenzimidazol-5-yl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide
CID 56639932
2-methylpropyl 7-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-4,4-dimethyl-2,3-dihydroquinoline-1-carboxylate
CID 90216854
tert-butyl 2-[6-[4-[4-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]phenyl]phenyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59610695
tert-butyl 2-[6-[6-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]naphthalen-2-yl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 66982100
[4-[6-[[4-[1-(4-fluorophenyl)ethylcarbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 77241142
[4-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-indol-2-yl]phenyl]methyl 3-methylbutanoate
CID 67208455
tert-butyl 2-[6-(bromomethyl)-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate
CID 59540214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid (CID 158808935) is tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)O.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc(N)c(N)c2)CC1)c1ccc(F)cc1.C[C@@H](NC(=O)C1CCC(NS(=O)(=O)c2ccc3nc([C@@H]4CCCN4C(=O)OC(C)(C)C)[nH]c3c2)CC1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is IUKWEXNMEHNYFR-OKRYZOIESA-N. The full InChI is InChI=1S/C31H40FN5O5S.C21H27FN4O3S.C10H17NO4/c1-19(20-7-11-22(32)12-8-20)33-29(38)21-9-13-23(14-10-21)36-43(40,41)24-15-16-25-26(18-24)35-28(34-25)27-6-5-17-37(27)30(39)42-31(2,3)4;1-13(14-2-6-16(22)7-3-14)25-21(27)15-4-8-17(9-5-15)26-30(28,29)18-10-11-19(23)20(24)12-18;1-10(2,3)15-9(14)11-6-4-5-7(11)8(12)13/h7-8,11-12,15-16,18-19,21,23,27,36H,5-6,9-10,13-14,17H2,1-4H3,(H,33,38)(H,34,35);2-3,6-7,10-13,15,17,26H,4-5,8-9,23-24H2,1H3,(H,25,27);7H,4-6H2,1-3H3,(H,12,13)/t19-,21?,23?,27+;13-,15?,17?;7-/m110/s1.
What are the key properties of tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid?
tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 1263.54 g/mol, XLogP of 9.66, 14 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[6-[[4-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]cyclohexyl]sulfamoyl]-1H-benzimidazol-2-yl]pyrrolidine-1-carboxylate;4-[(3,4-diaminophenyl)sulfonylamino]-N-[(1R)-1-(4-fluorophenyl)ethyl]cyclohexane-1-carboxamide;(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 158808935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).