benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

C37H41ClN6O4 — CID 118290719

IUPACbenzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C37H41ClN6O4/c1-25(37(2,3)4)43(36(47)48-24-26-9-6-5-7-10-26)22-27-12-17-32-31(21-27)40-35(41-34(46)28-13-15-29(38)16-14-28)44(32)23-30-11-8-20-42(30)33(45)18-19-39/h5-7,9-10,12-17,21,25,30H,8,11,18,20,22-24H2,1-4H3,(H,40,41,46)/t25-,30?/m0/s1
InChIKeyMCNGYWDNGBOVQG-SUHMBNCMSA-N
MW669.23 g/mol
LogP7.42
Rot. Bonds10

About benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate

benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (PubChem CID 118290719) has the molecular formula C37H41ClN6O4 and a molecular weight of 669.23 g/mol. Its IUPAC name is benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
PubChem CID118290719
Molecular FormulaC37H41ClN6O4
Molecular Weight669.23 g/mol
Exact Mass668.29
IUPAC Namebenzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
SMILESC[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C
InChIInChI=1S/C37H41ClN6O4/c1-25(37(2,3)4)43(36(47)48-24-26-9-6-5-7-10-26)22-27-12-17-32-31(21-27)40-35(41-34(46)28-13-15-29(38)16-14-28)44(32)23-30-11-8-20-42(30)33(45)18-19-39/h5-7,9-10,12-17,21,25,30H,8,11,18,20,22-24H2,1-4H3,(H,40,41,46)/t25-,30?/m0/s1
InChIKeyMCNGYWDNGBOVQG-SUHMBNCMSA-N
XLogP7.42
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.23
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-[2-cyano-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pent-2-enoyl]pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 131743444
[1-[[(2R)-1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]-2-[[5-(difluoromethyl)thiophene-2-carbonyl]amino]benzimidazol-5-yl]methyl-[(2S)-3,3-dimethylbutan-2-yl]carbamic acid
CID 90045285
2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylic acid
CID 90045076
tert-butyl (2R)-2-[[2-amino-5-[[[(2S)-3,3-dimethylbutan-2-yl]-phenylmethoxycarbonylamino]methyl]benzimidazol-1-yl]methyl]pyrrolidine-1-carboxylate
CID 90077536
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[1-[(E)-2-cyano-4-methyl-4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]pent-2-enoyl]piperidin-3-yl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate
CID 118290686
4-chloro-N-[1-[1-(2-cyanoacetyl)piperidin-3-yl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]benzimidazol-2-yl]benzamide
CID 90044226
N-[1-[[1-(4-amino-2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]-5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]benzimidazol-2-yl]-4-chlorobenzamide
CID 123169922
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2R)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
CID 90045425
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-1-[[(2S)-1-prop-2-enoylpyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
CID 90045454
4-chloro-N-[5-[[3,3-dimethylbutan-2-yl(methyl)amino]methyl]-1-(pyrrolidin-2-ylmethyl)benzimidazol-2-yl]benzamide;hydrochloride
CID 90045212
4-chloro-N-[1-[[1-(2-cyano-4-methylpent-2-enoyl)pyrrolidin-2-yl]methyl]benzimidazol-2-yl]benzamide
CID 123508072
4-chloro-N-[5-[[[(2S)-3,3-dimethylbutan-2-yl]-(2,2,2-trifluoroacetyl)amino]methyl]-1-piperidin-4-ylbenzimidazol-2-yl]benzamide
CID 90045116

Frequently Asked Questions

What is the IUPAC name of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The IUPAC name of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate (CID 118290719) is benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is C[C@H](N(Cc1ccc2c(c1)nc(NC(=O)c1ccc(Cl)cc1)n2CC1CCCN1C(=O)CC#N)C(=O)OCc1ccccc1)C(C)(C)C.
What is the InChIKey of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
The InChIKey is MCNGYWDNGBOVQG-SUHMBNCMSA-N. The full InChI is InChI=1S/C37H41ClN6O4/c1-25(37(2,3)4)43(36(47)48-24-26-9-6-5-7-10-26)22-27-12-17-32-31(21-27)40-35(41-34(46)28-13-15-29(38)16-14-28)44(32)23-30-11-8-20-42(30)33(45)18-19-39/h5-7,9-10,12-17,21,25,30H,8,11,18,20,22-24H2,1-4H3,(H,40,41,46)/t25-,30?/m0/s1.
What are the key properties of benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate?
benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate has a molecular weight of 669.23 g/mol, XLogP of 7.42, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[[2-[(4-chlorobenzoyl)amino]-1-[[1-(2-cyanoacetyl)pyrrolidin-2-yl]methyl]benzimidazol-5-yl]methyl]-N-[(2S)-3,3-dimethylbutan-2-yl]carbamate is sourced from PubChem (CID 118290719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).