benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide

C69H80BrClF4N10O7S2 — CID 157174173

IUPACbenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide
SMILESBr.C=CC(=O)Cl.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C37H41F2N5O4S.C29H35F2N5O2S.C3H3ClO.BrH/c1-6-31(45)42-21-37(22-42)17-26(18-37)44-28-13-12-25(16-27(28)40-34(44)41-33(46)30-15-14-29(49-30)32(38)39)19-43(23(2)36(3,4)5)35(47)48-20-24-10-8-7-9-11-24;1-6-24(37)35-15-29(16-35)12-19(13-29)36-21-8-7-18(14-32-17(2)28(3,4)5)11-20(21)33-27(36)34-26(38)23-10-9-22(39-23)25(30)31;1-2-3(4)5;/h6-16,23,26,32H,1,17-22H2,2-5H3,(H,40,41,46);6-11,17,19,25,32H,1,12-16H2,2-5H3,(H,33,34,38);2H,1H2;1H/t23-;17-;;/m00../s1
InChIKeySKVSSZRTICUSBJ-SDTWUHRFSA-N
MW1416.94 g/mol
LogP15.89
Rot. Bonds19

About benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide

benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide (PubChem CID 157174173) has the molecular formula C69H80BrClF4N10O7S2 and a molecular weight of 1416.94 g/mol. Its IUPAC name is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide.

Molecular Properties

Compound Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide
PubChem CID157174173
Molecular FormulaC69H80BrClF4N10O7S2
Molecular Weight1416.94 g/mol
Exact Mass1414.45
IUPAC Namebenzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide
SMILESBr.C=CC(=O)Cl.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1
InChIInChI=1S/C37H41F2N5O4S.C29H35F2N5O2S.C3H3ClO.BrH/c1-6-31(45)42-21-37(22-42)17-26(18-37)44-28-13-12-25(16-27(28)40-34(44)41-33(46)30-15-14-29(49-30)32(38)39)19-43(23(2)36(3,4)5)35(47)48-20-24-10-8-7-9-11-24;1-6-24(37)35-15-29(16-35)12-19(13-29)36-21-8-7-18(14-32-17(2)28(3,4)5)11-20(21)33-27(36)34-26(38)23-10-9-22(39-23)25(30)31;1-2-3(4)5;/h6-16,23,26,32H,1,17-22H2,2-5H3,(H,40,41,46);6-11,17,19,25,32H,1,12-16H2,2-5H3,(H,33,34,38);2H,1H2;1H/t23-;17-;;/m00../s1
InChIKeySKVSSZRTICUSBJ-SDTWUHRFSA-N
XLogP15.89
TPSA193.10 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.94
LogP ≤ 515.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide with MolForge

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Related Compounds

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
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
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(pyrrolidin-2-ylmethyl)benzimidazol-5-yl]methyl]-N-(3,3-dimethylbutan-2-yl)carbamate
CID 123376632
benzyl N-[[1-[4-(3-bromopropanoylamino)cyclohexyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
CID 126737486
Tert-butyl 6-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(phenylmethoxycarbonylaminomethyl)benzimidazol-1-yl]-2,3-dihydroindole-1-carboxylate
CID 126737582
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2,3-dihydro-1H-indol-6-yl)benzimidazol-5-yl]methyl]carbamate
CID 126737583
benzyl N-[[1-(3-aminophenyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
CID 126738046
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-(prop-2-enoylamino)phenyl]benzimidazol-5-yl]methyl]carbamate
CID 126738047
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
CID 126738048

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide?
The IUPAC name of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide (CID 157174173) is benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide.
What is the SMILES notation for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide?
The canonical SMILES for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide is Br.C=CC(=O)Cl.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN(C(=O)OCc5ccccc5)[C@@H](C)C(C)(C)C)ccc43)C2)C1.C=CC(=O)N1CC2(CC(n3c(NC(=O)c4ccc(C(F)F)s4)nc4cc(CN[C@@H](C)C(C)(C)C)ccc43)C2)C1.
What is the InChIKey of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide?
The InChIKey is SKVSSZRTICUSBJ-SDTWUHRFSA-N. The full InChI is InChI=1S/C37H41F2N5O4S.C29H35F2N5O2S.C3H3ClO.BrH/c1-6-31(45)42-21-37(22-42)17-26(18-37)44-28-13-12-25(16-27(28)40-34(44)41-33(46)30-15-14-29(49-30)32(38)39)19-43(23(2)36(3,4)5)35(47)48-20-24-10-8-7-9-11-24;1-6-24(37)35-15-29(16-35)12-19(13-29)36-21-8-7-18(14-32-17(2)28(3,4)5)11-20(21)33-27(36)34-26(38)23-10-9-22(39-23)25(30)31;1-2-3(4)5;/h6-16,23,26,32H,1,17-22H2,2-5H3,(H,40,41,46);6-11,17,19,25,32H,1,12-16H2,2-5H3,(H,33,34,38);2H,1H2;1H/t23-;17-;;/m00../s1.
What are the key properties of benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide?
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide has a molecular weight of 1416.94 g/mol, XLogP of 15.89, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(2-prop-2-enoyl-2-azaspiro[3.3]heptan-6-yl)benzimidazol-2-yl]thiophene-2-carboxamide;prop-2-enoyl chloride;hydrobromide is sourced from PubChem (CID 157174173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).