benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride

C82H99ClF6N10O10S3 — CID 157243947

IUPACbenzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
SMILESC.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCNC2)C1)C(=O)OCc1ccccc1)C(C)(C)C.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C40H49F2N5O5S.C35H41F2N5O3S.C6H4F2O2S.CH4.ClH/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7;1-22(34(2,3)4)41(33(44)45-20-23-8-6-5-7-9-23)19-24-10-11-27-26(16-24)39-32(40-31(43)29-13-12-28(46-29)30(36)37)42(27)25-17-35(18-25)14-15-38-21-35;7-5(8)3-1-2-4(11-3)6(9)10;;/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48);5-13,16,22,25,30,38H,14-15,17-21H2,1-4H3,(H,39,40,43);1-2,5H,(H,9,10);1H4;1H/t25-,28?,40?;22-,25?,35?;;;/m00.../s1
InChIKeyCKFKBMDEROLDLU-XDGQPEBZSA-N
MW1630.40 g/mol
LogP21.44
Rot. Bonds20

About benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride

benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride (PubChem CID 157243947) has the molecular formula C82H99ClF6N10O10S3 and a molecular weight of 1630.40 g/mol. Its IUPAC name is benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride.

Molecular Properties

Compound Namebenzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
PubChem CID157243947
Molecular FormulaC82H99ClF6N10O10S3
Molecular Weight1630.40 g/mol
Exact Mass1628.63
IUPAC Namebenzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride
SMILESC.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCNC2)C1)C(=O)OCc1ccccc1)C(C)(C)C.Cl.O=C(O)c1ccc(C(F)F)s1
InChIInChI=1S/C40H49F2N5O5S.C35H41F2N5O3S.C6H4F2O2S.CH4.ClH/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7;1-22(34(2,3)4)41(33(44)45-20-23-8-6-5-7-9-23)19-24-10-11-27-26(16-24)39-32(40-31(43)29-13-12-28(46-29)30(36)37)42(27)25-17-35(18-25)14-15-38-21-35;7-5(8)3-1-2-4(11-3)6(9)10;;/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48);5-13,16,22,25,30,38H,14-15,17-21H2,1-4H3,(H,39,40,43);1-2,5H,(H,9,10);1H4;1H/t25-,28?,40?;22-,25?,35?;;;/m00.../s1
InChIKeyCKFKBMDEROLDLU-XDGQPEBZSA-N
XLogP21.44
TPSA231.79 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds20
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001630.40
LogP ≤ 521.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride 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
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
Tert-butyl 2-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-(hydroxymethyl)benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 123351066
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
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-[3-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]benzimidazol-5-yl]methyl]carbamate
CID 126738048
benzyl N-[[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-1-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]benzimidazol-5-yl]methyl]carbamate
CID 126738052
benzyl N-[[1-(4-aminocyclohexyl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]carbamate
CID 126738053

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The IUPAC name of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride (CID 157243947) is benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride.
What is the SMILES notation for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The canonical SMILES for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride is C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCN(C(=O)OC(C)(C)C)C2)C1)C(=O)OCc1ccccc1)C(C)(C)C.C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C1CC2(CCNC2)C1)C(=O)OCc1ccccc1)C(C)(C)C.Cl.O=C(O)c1ccc(C(F)F)s1.
What is the InChIKey of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
The InChIKey is CKFKBMDEROLDLU-XDGQPEBZSA-N. The full InChI is InChI=1S/C40H49F2N5O5S.C35H41F2N5O3S.C6H4F2O2S.CH4.ClH/c1-25(38(2,3)4)46(37(50)51-23-26-11-9-8-10-12-26)22-27-13-14-30-29(19-27)43-35(44-34(48)32-16-15-31(53-32)33(41)42)47(30)28-20-40(21-28)17-18-45(24-40)36(49)52-39(5,6)7;1-22(34(2,3)4)41(33(44)45-20-23-8-6-5-7-9-23)19-24-10-11-27-26(16-24)39-32(40-31(43)29-13-12-28(46-29)30(36)37)42(27)25-17-35(18-25)14-15-38-21-35;7-5(8)3-1-2-4(11-3)6(9)10;;/h8-16,19,25,28,33H,17-18,20-24H2,1-7H3,(H,43,44,48);5-13,16,22,25,30,38H,14-15,17-21H2,1-4H3,(H,39,40,43);1-2,5H,(H,9,10);1H4;1H/t25-,28?,40?;22-,25?,35?;;;/m00.../s1.
What are the key properties of benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride?
benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride has a molecular weight of 1630.40 g/mol, XLogP of 21.44, 20 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[1-(6-azaspiro[3.4]octan-2-yl)-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate;tert-butyl 2-[2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]-6-azaspiro[3.4]octane-6-carboxylate;5-(difluoromethyl)thiophene-2-carboxylic acid;methane;hydrochloride is sourced from PubChem (CID 157243947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).