N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide

C24H28N6O2S2 — CID 118554955

IUPACN-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
SMILESO=C(CCCSSCCCC(=O)NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N6O2S2/c31-23(25-15-21-27-17-7-1-2-8-18(17)28-21)11-5-13-33-34-14-6-12-24(32)26-16-22-29-19-9-3-4-10-20(19)30-22/h1-4,7-10H,5-6,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKeyCKQNNYSVJDBHMW-UHFFFAOYSA-N
MW496.66 g/mol
LogP4.31
Rot. Bonds13

About N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide

N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide (PubChem CID 118554955) has the molecular formula C24H28N6O2S2 and a molecular weight of 496.66 g/mol. Its IUPAC name is N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide.

Molecular Properties

Compound NameN-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
PubChem CID118554955
Molecular FormulaC24H28N6O2S2
Molecular Weight496.66 g/mol
Exact Mass496.17
IUPAC NameN-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide
SMILESO=C(CCCSSCCCC(=O)NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C24H28N6O2S2/c31-23(25-15-21-27-17-7-1-2-8-18(17)28-21)11-5-13-33-34-14-6-12-24(32)26-16-22-29-19-9-3-4-10-20(19)30-22/h1-4,7-10H,5-6,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30)
InChIKeyCKQNNYSVJDBHMW-UHFFFAOYSA-N
XLogP4.31
TPSA115.56 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.66
LogP ≤ 54.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-sulfanylacetamide
CID 58957158
N-(1H-benzimidazol-2-ylmethyl)-3-(2-chlorophenyl)sulfanylpropanamide
CID 112791121
N-(1H-benzimidazol-2-ylmethyl)-4-thiophen-2-ylbutanamide
CID 17406287
N-(1H-benzimidazol-2-ylmethyl)-2-(1H-benzimidazol-2-ylsulfanyl)acetamide
CID 21008859
ethyl 4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutanoate
CID 78910859
N-(1H-benzimidazol-2-ylmethyl)-2-(4-hydroxyphenyl)acetamide
CID 47008572
N-(1H-benzimidazol-2-ylmethyl)-2-(2-methylphenyl)sulfanylacetamide
CID 51143918
N-(1H-benzimidazol-2-ylmethyl)-3-(4-tert-butylphenyl)propanamide
CID 18105142
2-[3-[3-(1H-benzimidazol-2-yl)propyldisulfanyl]propyl]-1H-benzimidazole
CID 14761294
N-(1H-benzimidazol-2-ylmethyl)-3-(2-methoxyphenyl)propanamide
CID 18105005
N-(1H-benzimidazol-2-ylmethyl)-2-pyridin-2-ylsulfanylacetamide
CID 21008866
N-(1H-benzimidazol-2-ylmethyl)-4-(2,5-dimethylphenyl)-4-oxobutanamide
CID 18105244

Frequently Asked Questions

What is the IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide?
The IUPAC name of N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide (CID 118554955) is N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide.
What is the SMILES notation for N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide?
The canonical SMILES for N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide is O=C(CCCSSCCCC(=O)NCc1nc2ccccc2[nH]1)NCc1nc2ccccc2[nH]1.
What is the InChIKey of N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide?
The InChIKey is CKQNNYSVJDBHMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O2S2/c31-23(25-15-21-27-17-7-1-2-8-18(17)28-21)11-5-13-33-34-14-6-12-24(32)26-16-22-29-19-9-3-4-10-20(19)30-22/h1-4,7-10H,5-6,11-16H2,(H,25,31)(H,26,32)(H,27,28)(H,29,30).
What are the key properties of N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide?
N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide has a molecular weight of 496.66 g/mol, XLogP of 4.31, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1H-benzimidazol-2-ylmethyl)-4-[[4-(1H-benzimidazol-2-ylmethylamino)-4-oxobutyl]disulfanyl]butanamide is sourced from PubChem (CID 118554955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).