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

C39H49F2N5O5S — CID 140939719

IUPACbenzyl 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
SMILESC[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
InChIInChI=1S/C39H49F2N5O5S/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/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47)/t24-,27?,28?/m0/s1
InChIKeyBFURUPJNFPEHOE-DPOXTQSCSA-N
MW737.91 g/mol
LogP9.87
Rot. Bonds10

About 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

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 (PubChem CID 140939719) has the molecular formula C39H49F2N5O5S and a molecular weight of 737.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID140939719
Molecular FormulaC39H49F2N5O5S
Molecular Weight737.91 g/mol
Exact Mass737.34
IUPAC Namebenzyl 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
SMILESC[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
InChIInChI=1S/C39H49F2N5O5S/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/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47)/t24-,27?,28?/m0/s1
InChIKeyBFURUPJNFPEHOE-DPOXTQSCSA-N
XLogP9.87
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.91
LogP ≤ 59.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

Prn-694
CID 90044055
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277578
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.5]nonan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277586
5-(difluoromethyl)-N-[5-(hydroxymethyl)-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 134277678
5-(difluoromethyl)-N-[5-[[(4-hydroxycyclohexyl)amino]methyl]-1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]thiophene-2-carboxamide
CID 139440927
N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331536
N-[1-[[(2R)-1-[(E)-2-cyano-4-ethoxy-4-methylpent-2-enoyl]pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73331537
N-[1-[[(2R)-1-[(E)-2-cyano-3-(3-methyloxetan-3-yl)prop-2-enoyl]pyrrolidin-2-yl]methyl]-6-[(2,2-dimethylpropylamino)methyl]benzimidazol-2-yl]-5-(difluoromethyl)thiophene-2-carboxamide
CID 73332299
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[4-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737298
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737323
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1R,3S)-3-(prop-2-enoylamino)cyclopentyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737327
5-(difluoromethyl)-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[(1S,3R)-3-(prop-2-enoylamino)cyclohexyl]benzimidazol-2-yl]thiophene-2-carboxamide
CID 126737337

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 (CID 140939719) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is 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.
What is the InChIKey of 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?
The InChIKey is BFURUPJNFPEHOE-DPOXTQSCSA-N. The full InChI is InChI=1S/C39H49F2N5O5S/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/h8-13,18-21,24,27-28,33H,14-17,22-23H2,1-7H3,(H,42,48)(H,43,44,47)/t24-,27?,28?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 737.91 g/mol, XLogP of 9.87, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140939719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).