benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid

C79H94F6N10O10S3 — CID 159287970

IUPACbenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(N)CC1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C39H49F2N5O5S.C34H41F2N5O3S.C6H4F2O2S/c1-24(38(2,3)4)45(37(49)50-23-25-11-9-8-10-12-25)22-26-13-18-30-29(21-26)43-35(44-34(47)32-20-19-31(52-32)33(40)41)46(30)28-16-14-27(15-17-28)42-36(48)51-39(5,6)7;1-21(34(2,3)4)40(33(43)44-20-22-8-6-5-7-9-22)19-23-10-15-27-26(18-23)38-32(41(27)25-13-11-24(37)12-14-25)39-31(42)29-17-16-28(45-29)30(35)36;7-5(8)3-1-2-4(11-3)6(9)10/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47);5-10,15-18,21,24-25,30H,11-14,19-20,37H2,1-4H3,(H,38,39,42);1-2,5H,(H,9,10)/t24-,27?,28?;21-,24?,25?;/m00./s1
InChIKeyKZTDLOHIQCLRNM-RXGXSDSNSA-N
MW1553.87 g/mol
LogP20.56
Rot. Bonds21

About benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid

benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid (PubChem CID 159287970) has the molecular formula C79H94F6N10O10S3 and a molecular weight of 1553.87 g/mol. Its IUPAC name is benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Namebenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
PubChem CID159287970
Molecular FormulaC79H94F6N10O10S3
Molecular Weight1553.87 g/mol
Exact Mass1552.62
IUPAC Namebenzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(N)CC1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C39H49F2N5O5S.C34H41F2N5O3S.C6H4F2O2S/c1-24(38(2,3)4)45(37(49)50-23-25-11-9-8-10-12-25)22-26-13-18-30-29(21-26)43-35(44-34(47)32-20-19-31(52-32)33(40)41)46(30)28-16-14-27(15-17-28)42-36(48)51-39(5,6)7;1-21(34(2,3)4)40(33(43)44-20-22-8-6-5-7-9-22)19-23-10-15-27-26(18-23)38-32(41(27)25-13-11-24(37)12-14-25)39-31(42)29-17-16-28(45-29)30(35)36;7-5(8)3-1-2-4(11-3)6(9)10/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47);5-10,15-18,21,24-25,30H,11-14,19-20,37H2,1-4H3,(H,38,39,42);1-2,5H,(H,9,10)/t24-,27?,28?;21-,24?,25?;/m00./s1
InChIKeyKZTDLOHIQCLRNM-RXGXSDSNSA-N
XLogP20.56
TPSA254.57 Ų
H-Bond Donors5
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001553.87
LogP ≤ 520.56
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid with MolForge

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Related Compounds

Tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90044244
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(3-hydroxypentan-3-yl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90044245
methyl 1-[[(2R)-1-tert-butoxycarbonylpyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazole-5-carboxylate
CID 90044974
(R)-1-((1-(tert-butoxycarbonyl)pyrrolidin-2-yl)methyl)-2-(5-(difluoro-methyl)thiophene-2-carboxamido)-1H-benzo[d]imidazole-5-carboxylic acid
CID 90045265
2-[[5-(Difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylic acid
CID 90045267
Methyl 2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methyl]benzimidazole-5-carboxylate
CID 90045495
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[[(2R)-pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 90077539
tert-butyl (2R)-2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90077748
benzyl N-[[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290594
tert-butyl 2-((5-(((benzyloxycarbonyl)((S)-3,3-dimethylbutan-2-yl)amino)methyl)-2-(5-(difluoromethyl)thiophene-2-carboxamido)-1H-benzo[d]imidazol-1-yl)methyl)pyrrolidine-1-carboxylate
CID 118290601
Tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[3,3-dimethylbutan-2-yl(phenylmethoxycarbonyl)amino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 118290602
benzyl(2-(5-(difluoromethyl)thiophene-2-carboxamido)-1-(pyrrolidin-2-ylmethyl)-1H-benzo[d]imidazol-5-yl)-methyl((S)-3,3-dimethylbutan-2-yl)carbamate
CID 118290612

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The IUPAC name of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid (CID 159287970) is benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The canonical SMILES for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(N)CC1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CCC(NC(=O)OC(C)(C)C)CC1)C(=O)OCc1ccccc1)C(C)(C)C.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?
The InChIKey is KZTDLOHIQCLRNM-RXGXSDSNSA-N. The full InChI is InChI=1S/C39H49F2N5O5S.C34H41F2N5O3S.C6H4F2O2S/c1-24(38(2,3)4)45(37(49)50-23-25-11-9-8-10-12-25)22-26-13-18-30-29(21-26)43-35(44-34(47)32-20-19-31(52-32)33(40)41)46(30)28-16-14-27(15-17-28)42-36(48)51-39(5,6)7;1-21(34(2,3)4)40(33(43)44-20-22-8-6-5-7-9-22)19-23-10-15-27-26(18-23)38-32(41(27)25-13-11-24(37)12-14-25)39-31(42)29-17-16-28(45-29)30(35)36;7-5(8)3-1-2-4(11-3)6(9)10/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47);5-10,15-18,21,24-25,30H,11-14,19-20,37H2,1-4H3,(H,38,39,42);1-2,5H,(H,9,10)/t24-,27?,28?;21-,24?,25?;/m00./s1.
What are the key properties of benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid?
benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid has a molecular weight of 1553.87 g/mol, XLogP of 20.56, 21 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 159287970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).