3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid

C30H28N6O6S — CID 22092921

IUPAC3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H28N6O6S/c1-42-26-14-11-20(17-27(26)43(40,41)36-25(28(37)38)15-18-9-12-21(31)13-10-18)19-5-4-6-22(16-19)32-30(39)35-29-33-23-7-2-3-8-24(23)34-29/h2-14,16-17,25,36H,15,31H2,1H3,(H,37,38)(H3,32,33,34,35,39)
InChIKeyJHLLDBQTBDALPU-UHFFFAOYSA-N
MW600.66 g/mol
LogP4.44
Rot. Bonds10

About 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid

3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid (PubChem CID 22092921) has the molecular formula C30H28N6O6S and a molecular weight of 600.66 g/mol. Its IUPAC name is 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid.

Molecular Properties

Compound Name3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid
PubChem CID22092921
Molecular FormulaC30H28N6O6S
Molecular Weight600.66 g/mol
Exact Mass600.18
IUPAC Name3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid
SMILESCOc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(Cc1ccc(N)cc1)C(=O)O
InChIInChI=1S/C30H28N6O6S/c1-42-26-14-11-20(17-27(26)43(40,41)36-25(28(37)38)15-18-9-12-21(31)13-10-18)19-5-4-6-22(16-19)32-30(39)35-29-33-23-7-2-3-8-24(23)34-29/h2-14,16-17,25,36H,15,31H2,1H3,(H,37,38)(H3,32,33,34,35,39)
InChIKeyJHLLDBQTBDALPU-UHFFFAOYSA-N
XLogP4.44
TPSA188.53 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.66
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid?
The IUPAC name of 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid (CID 22092921) is 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid.
What is the SMILES notation for 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid?
The canonical SMILES for 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid is COc1ccc(-c2cccc(NC(=O)Nc3nc4ccccc4[nH]3)c2)cc1S(=O)(=O)NC(Cc1ccc(N)cc1)C(=O)O.
What is the InChIKey of 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid?
The InChIKey is JHLLDBQTBDALPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N6O6S/c1-42-26-14-11-20(17-27(26)43(40,41)36-25(28(37)38)15-18-9-12-21(31)13-10-18)19-5-4-6-22(16-19)32-30(39)35-29-33-23-7-2-3-8-24(23)34-29/h2-14,16-17,25,36H,15,31H2,1H3,(H,37,38)(H3,32,33,34,35,39).
What are the key properties of 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid?
3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid has a molecular weight of 600.66 g/mol, XLogP of 4.44, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-2-[[5-[3-(1H-benzimidazol-2-ylcarbamoylamino)phenyl]-2-methoxyphenyl]sulfonylamino]propanoic acid is sourced from PubChem (CID 22092921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).