2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide

C36H38N6O3S — CID 166934698

IUPAC2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCSc1ccc(C(NC=O)C(=O)Nc2ccc(-c3nc4cc(C(=O)NC(C)C)ccc4n3[C@H](C)c3ccc(C)cc3)nc2)cc1
InChIInChI=1S/C36H38N6O3S/c1-6-46-29-15-11-26(12-16-29)33(38-21-43)36(45)40-28-14-17-30(37-20-28)34-41-31-19-27(35(44)39-22(2)3)13-18-32(31)42(34)24(5)25-9-7-23(4)8-10-25/h7-22,24,33H,6H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t24-,33?/m1/s1
InChIKeyRAVZFLRBWJFKGJ-HVQYUPJGSA-N
MW634.81 g/mol
LogP6.69
Rot. Bonds12

About 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide

2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 166934698) has the molecular formula C36H38N6O3S and a molecular weight of 634.81 g/mol. Its IUPAC name is 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID166934698
Molecular FormulaC36H38N6O3S
Molecular Weight634.81 g/mol
Exact Mass634.27
IUPAC Name2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCCSc1ccc(C(NC=O)C(=O)Nc2ccc(-c3nc4cc(C(=O)NC(C)C)ccc4n3[C@H](C)c3ccc(C)cc3)nc2)cc1
InChIInChI=1S/C36H38N6O3S/c1-6-46-29-15-11-26(12-16-29)33(38-21-43)36(45)40-28-14-17-30(37-20-28)34-41-31-19-27(35(44)39-22(2)3)13-18-32(31)42(34)24(5)25-9-7-23(4)8-10-25/h7-22,24,33H,6H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t24-,33?/m1/s1
InChIKeyRAVZFLRBWJFKGJ-HVQYUPJGSA-N
XLogP6.69
TPSA118.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.81
LogP ≤ 56.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide with MolForge

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Related Compounds

4-formyl-N-propan-2-ylbenzamide;1-methyl-4-propylsulfanylbenzene
CID 153370018
1-benzyl-N-propan-2-yl-2-[4-(propan-2-ylcarbamoyl)phenyl]benzimidazole-5-carboxamide
CID 4915611
N-[(1S)-1-(4-methylphenyl)propyl]-2H-benzotriazole-5-carboxamide
CID 51562771
4-[1-methyl-5-[(4-methylphenyl)methylsulfonylamino]benzimidazol-2-yl]-N-propan-2-ylbenzamide
CID 50825351
N-piperidin-3-yl-1-propan-2-yl-2-(trifluoromethyl)benzimidazole-5-carboxamide
CID 119424364
N-[1-[(6-amino-3-pyridinyl)amino]-3-methyl-1-oxobutan-2-yl]-4-methylbenzamide;hydrochloride
CID 119515441
2-N-(4-methylphenyl)-4-N-propan-2-ylpyridine-2,4-dicarboxamide
CID 109078101
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 1-ethyl-3-methyl-2-oxoquinoxaline-6-carboxylate
CID 7990878
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
1,3-dimethyl-2-oxo-N-[(2S)-4-phenylbutan-2-yl]quinoxaline-6-carboxamide
CID 95065728
6-(4-fluorophenyl)-N-[(1R)-1-(4-methylphenyl)ethyl]pyridine-3-carboxamide
CID 93070978

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide (CID 166934698) is 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide is CCSc1ccc(C(NC=O)C(=O)Nc2ccc(-c3nc4cc(C(=O)NC(C)C)ccc4n3[C@H](C)c3ccc(C)cc3)nc2)cc1.
What is the InChIKey of 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is RAVZFLRBWJFKGJ-HVQYUPJGSA-N. The full InChI is InChI=1S/C36H38N6O3S/c1-6-46-29-15-11-26(12-16-29)33(38-21-43)36(45)40-28-14-17-30(37-20-28)34-41-31-19-27(35(44)39-22(2)3)13-18-32(31)42(34)24(5)25-9-7-23(4)8-10-25/h7-22,24,33H,6H2,1-5H3,(H,38,43)(H,39,44)(H,40,45)/t24-,33?/m1/s1.
What are the key properties of 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 634.81 g/mol, XLogP of 6.69, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-(4-ethylsulfanylphenyl)-2-formamidoacetyl]amino]-2-pyridinyl]-1-[(1R)-1-(4-methylphenyl)ethyl]-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 166934698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).