3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

C26H24N4O6S — CID 22092927

IUPAC3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ncc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H24N4O6S/c1-36-22-11-10-19(18-8-5-9-20(14-18)29-26(33)25-27-12-13-28-25)15-23(22)37(34,35)30-21(16-24(31)32)17-6-3-2-4-7-17/h2-15,21,30H,16H2,1H3,(H,27,28)(H,29,33)(H,31,32)
InChIKeyWFEMDLZVOIXNLK-UHFFFAOYSA-N
MW520.57 g/mol
LogP3.83
Rot. Bonds10

About 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid

3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (PubChem CID 22092927) has the molecular formula C26H24N4O6S and a molecular weight of 520.57 g/mol. Its IUPAC name is 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
PubChem CID22092927
Molecular FormulaC26H24N4O6S
Molecular Weight520.57 g/mol
Exact Mass520.14
IUPAC Name3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)c3ncc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1
InChIInChI=1S/C26H24N4O6S/c1-36-22-11-10-19(18-8-5-9-20(14-18)29-26(33)25-27-12-13-28-25)15-23(22)37(34,35)30-21(16-24(31)32)17-6-3-2-4-7-17/h2-15,21,30H,16H2,1H3,(H,27,28)(H,29,33)(H,31,32)
InChIKeyWFEMDLZVOIXNLK-UHFFFAOYSA-N
XLogP3.83
TPSA150.48 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 53.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 10325997
3-[[2-methoxy-5-[3-(1H-pyrrole-2-carbonylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092797
3-[[2-Methoxy-5-[3-(pyridin-3-ylcarbamoylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092805
3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092922
3-[[5-[3-[(1H-benzimidazol-2-ylamino)methyl]phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092924
(2S)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 44305412
(2S)-3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid
CID 44306081
(3S)-3-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 44305614
2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid
CID 21982440
3-[[2-Methoxy-5-[3-(pyridin-2-ylamino)phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092802
3-[[2-Methoxy-5-[3-[(3-methyl-2-pyridinyl)amino]phenyl]phenyl]sulfonylamino]-3-phenylpropanoic acid
CID 22092804
3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid
CID 22092921

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The IUPAC name of 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid (CID 22092927) is 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid.
What is the SMILES notation for 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The canonical SMILES for 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is COc1ccc(-c2cccc(NC(=O)c3ncc[nH]3)c2)cc1S(=O)(=O)NC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
The InChIKey is WFEMDLZVOIXNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O6S/c1-36-22-11-10-19(18-8-5-9-20(14-18)29-26(33)25-27-12-13-28-25)15-23(22)37(34,35)30-21(16-24(31)32)17-6-3-2-4-7-17/h2-15,21,30H,16H2,1H3,(H,27,28)(H,29,33)(H,31,32).
What are the key properties of 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid?
3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid has a molecular weight of 520.57 g/mol, XLogP of 3.83, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-[3-(1H-imidazole-2-carbonylamino)phenyl]-2-methoxyphenyl]sulfonylamino]-3-phenylpropanoic acid is sourced from PubChem (CID 22092927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).