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

C36H40F2N6O4S — CID 118290594

IUPACbenzyl 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
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H40F2N6O4S/c1-23(36(2,3)4)43(35(47)48-22-24-9-6-5-7-10-24)20-25-12-13-28-27(19-25)40-34(41-33(46)30-15-14-29(49-30)32(37)38)44(28)21-26-11-8-18-42(26)31(45)16-17-39/h5-7,9-10,12-15,19,23,26,32H,8,11,16,18,20-22H2,1-4H3,(H,40,41,46)/t23-,26+/m0/s1
InChIKeyLMLICAWAXZPBLD-JYFHCDHNSA-N
MW690.82 g/mol
LogP7.77
Rot. Bonds11

About 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

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 (PubChem CID 118290594) has the molecular formula C36H40F2N6O4S and a molecular weight of 690.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID118290594
Molecular FormulaC36H40F2N6O4S
Molecular Weight690.82 g/mol
Exact Mass690.28
IUPAC Namebenzyl 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
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C36H40F2N6O4S/c1-23(36(2,3)4)43(35(47)48-22-24-9-6-5-7-10-24)20-25-12-13-28-27(19-25)40-34(41-33(46)30-15-14-29(49-30)32(37)38)44(28)21-26-11-8-18-42(26)31(45)16-17-39/h5-7,9-10,12-15,19,23,26,32H,8,11,16,18,20-22H2,1-4H3,(H,40,41,46)/t23-,26+/m0/s1
InChIKeyLMLICAWAXZPBLD-JYFHCDHNSA-N
XLogP7.77
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.82
LogP ≤ 57.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(C(F)F)s1)n2C[C@H]1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of 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?
The InChIKey is LMLICAWAXZPBLD-JYFHCDHNSA-N. The full InChI is InChI=1S/C36H40F2N6O4S/c1-23(36(2,3)4)43(35(47)48-22-24-9-6-5-7-10-24)20-25-12-13-28-27(19-25)40-34(41-33(46)30-15-14-29(49-30)32(37)38)44(28)21-26-11-8-18-42(26)31(45)16-17-39/h5-7,9-10,12-15,19,23,26,32H,8,11,16,18,20-22H2,1-4H3,(H,40,41,46)/t23-,26+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 690.82 g/mol, XLogP of 7.77, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118290594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).