4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid

C27H24N4O6S — CID 4280142

IUPAC4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(CSc1nc2ccccc2n1CC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N4O6S/c32-23(28-13-17-5-9-19(10-6-17)25(34)35)15-31-22-4-2-1-3-21(22)30-27(31)38-16-24(33)29-14-18-7-11-20(12-8-18)26(36)37/h1-12H,13-16H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37)
InChIKeyWTNIBHSWQGKXTE-UHFFFAOYSA-N
MW532.58 g/mol
LogP3.16
Rot. Bonds11

About 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid

4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid (PubChem CID 4280142) has the molecular formula C27H24N4O6S and a molecular weight of 532.58 g/mol. Its IUPAC name is 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
PubChem CID4280142
Molecular FormulaC27H24N4O6S
Molecular Weight532.58 g/mol
Exact Mass532.14
IUPAC Name4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid
SMILESO=C(CSc1nc2ccccc2n1CC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C27H24N4O6S/c32-23(28-13-17-5-9-19(10-6-17)25(34)35)15-31-22-4-2-1-3-21(22)30-27(31)38-16-24(33)29-14-18-7-11-20(12-8-18)26(36)37/h1-12H,13-16H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37)
InChIKeyWTNIBHSWQGKXTE-UHFFFAOYSA-N
XLogP3.16
TPSA150.62 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.58
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[1-[(3-chlorophenyl)methyl]benzimidazol-2-yl]sulfanylacetamide
CID 46347404
methyl 4-[[[2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]acetyl]amino]methyl]benzoate
CID 55406136
2-[2-(2-anilino-2-oxoethyl)sulfanylbenzimidazol-1-yl]-N-phenylacetamide
CID 21177802
2-[2-(difluoromethylsulfanyl)benzimidazol-1-yl]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 27052839
N-[(4-chlorophenyl)methyl]-2-(1-hexylbenzimidazol-2-yl)sulfanylacetamide
CID 7173108
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
4-[[[2-(4-methylquinolin-2-yl)sulfanylacetyl]amino]methyl]benzoic acid
CID 4791146
2-[1-[2-(methylamino)-2-oxoethyl]benzimidazol-2-yl]sulfanylacetic acid
CID 43310650
2-(benzimidazolo[1,2-c]quinazolin-6-ylsulfanyl)-N-[(4-bromophenyl)methyl]acetamide
CID 126832304
3-[[[2-(1-ethylbenzimidazol-2-yl)sulfanylacetyl]amino]methyl]-N-methylbenzamide
CID 55632429
N-benzyl-2-(2-propan-2-ylbenzimidazol-1-yl)acetamide
CID 17028642
N-benzyl-2-[2-[(4-chlorophenyl)methyl]benzimidazol-1-yl]acetamide
CID 17032565

Frequently Asked Questions

What is the IUPAC name of 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid (CID 4280142) is 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid is O=C(CSc1nc2ccccc2n1CC(=O)NCc1ccc(C(=O)O)cc1)NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid?
The InChIKey is WTNIBHSWQGKXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O6S/c32-23(28-13-17-5-9-19(10-6-17)25(34)35)15-31-22-4-2-1-3-21(22)30-27(31)38-16-24(33)29-14-18-7-11-20(12-8-18)26(36)37/h1-12H,13-16H2,(H,28,32)(H,29,33)(H,34,35)(H,36,37).
What are the key properties of 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid?
4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid has a molecular weight of 532.58 g/mol, XLogP of 3.16, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[2-[2-[2-[(4-carboxyphenyl)methylamino]-2-oxoethyl]sulfanylbenzimidazol-1-yl]acetyl]amino]methyl]benzoic acid is sourced from PubChem (CID 4280142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).