5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid

C25H25N3O6S2 — CID 23508245

IUPAC5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3nc4ccccc4[nH]3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N3O6S2/c1-34-19-10-6-16(7-11-19)17-8-12-20(13-9-17)36(32,33)28-23(24(30)31)14-18(29)15-35-25-26-21-4-2-3-5-22(21)27-25/h2-13,18,23,28-29H,14-15H2,1H3,(H,26,27)(H,30,31)
InChIKeyMNQDWWCNRNPLEF-UHFFFAOYSA-N
MW527.62 g/mol
LogP3.51
Rot. Bonds11

About 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid

5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid (PubChem CID 23508245) has the molecular formula C25H25N3O6S2 and a molecular weight of 527.62 g/mol. Its IUPAC name is 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid.

Molecular Properties

Compound Name5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid
PubChem CID23508245
Molecular FormulaC25H25N3O6S2
Molecular Weight527.62 g/mol
Exact Mass527.12
IUPAC Name5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid
SMILESCOc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3nc4ccccc4[nH]3)C(=O)O)cc2)cc1
InChIInChI=1S/C25H25N3O6S2/c1-34-19-10-6-16(7-11-19)17-8-12-20(13-9-17)36(32,33)28-23(24(30)31)14-18(29)15-35-25-26-21-4-2-3-5-22(21)27-25/h2-13,18,23,28-29H,14-15H2,1H3,(H,26,27)(H,30,31)
InChIKeyMNQDWWCNRNPLEF-UHFFFAOYSA-N
XLogP3.51
TPSA141.61 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.62
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid with MolForge

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Related Compounds

4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-(1H-1,2,4-triazol-5-ylsulfanyl)pentanoic acid
CID 23508277
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-2-ylsulfanylpentanoic acid
CID 23508234
4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]-5-pyridin-3-yloxypentanoic acid
CID 18532985
2-(1H-benzimidazol-2-ylsulfanyl)-N-(4-methylphenyl)sulfonylacetamide
CID 39758056
(2R)-2-[(4-methoxyphenyl)sulfonylamino]butanoic acid
CID 773559
3-(1H-indol-3-yl)-2-[(4-methoxyphenyl)sulfonylamino]propanoic acid
CID 5144045
3-(1H-benzimidazol-2-ylsulfanyl)propane-1,2-diol
CID 2827673
1-(1H-benzimidazol-2-ylsulfanyl)-3-(propan-2-ylamino)propan-2-ol
CID 43166360
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-1-(4-phenylphenyl)ethanone
CID 2858387
[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropyl] 2,2-dimethylbutanoate
CID 59319740
2-[(4-methoxyphenyl)sulfonylamino]-2-phenylacetic acid
CID 500044
1-[4-[3-(1H-benzimidazol-2-ylsulfanyl)-2-hydroxypropoxy]phenyl]-3-methylbutan-1-one
CID 19370558

Frequently Asked Questions

What is the IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid?
The IUPAC name of 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid (CID 23508245) is 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid.
What is the SMILES notation for 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid?
The canonical SMILES for 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid is COc1ccc(-c2ccc(S(=O)(=O)NC(CC(O)CSc3nc4ccccc4[nH]3)C(=O)O)cc2)cc1.
What is the InChIKey of 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid?
The InChIKey is MNQDWWCNRNPLEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O6S2/c1-34-19-10-6-16(7-11-19)17-8-12-20(13-9-17)36(32,33)28-23(24(30)31)14-18(29)15-35-25-26-21-4-2-3-5-22(21)27-25/h2-13,18,23,28-29H,14-15H2,1H3,(H,26,27)(H,30,31).
What are the key properties of 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid?
5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid has a molecular weight of 527.62 g/mol, XLogP of 3.51, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1H-benzimidazol-2-ylsulfanyl)-4-hydroxy-2-[[4-(4-methoxyphenyl)phenyl]sulfonylamino]pentanoic acid is sourced from PubChem (CID 23508245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).