2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

C24H22N6O6S — CID 100937647

IUPAC2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H22N6O6S/c25-22(26)15-5-3-4-14(10-15)18-11-24(36-30-18,12-21(31)32)23(33)29-20-9-8-16(13-28-20)17-6-1-2-7-19(17)37(27,34)35/h1-10,13H,11-12H2,(H3,25,26)(H,31,32)(H2,27,34,35)(H,28,29,33)
InChIKeyDGKRFWGDUXFJSF-UHFFFAOYSA-N
MW522.54 g/mol
LogP1.66
Rot. Bonds8

About 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid

2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (PubChem CID 100937647) has the molecular formula C24H22N6O6S and a molecular weight of 522.54 g/mol. Its IUPAC name is 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
PubChem CID100937647
Molecular FormulaC24H22N6O6S
Molecular Weight522.54 g/mol
Exact Mass522.13
IUPAC Name2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid
SMILES[H]/N=C(\N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1
InChIInChI=1S/C24H22N6O6S/c25-22(26)15-5-3-4-14(10-15)18-11-24(36-30-18,12-21(31)32)23(33)29-20-9-8-16(13-28-20)17-6-1-2-7-19(17)37(27,34)35/h1-10,13H,11-12H2,(H3,25,26)(H,31,32)(H2,27,34,35)(H,28,29,33)
InChIKeyDGKRFWGDUXFJSF-UHFFFAOYSA-N
XLogP1.66
TPSA210.91 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.54
LogP ≤ 51.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The IUPAC name of 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid (CID 100937647) is 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is [H]/N=C(\N)c1cccc(C2=NOC(CC(=O)O)(C(=O)Nc3ccc(-c4ccccc4S(N)(=O)=O)cn3)C2)c1.
What is the InChIKey of 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
The InChIKey is DGKRFWGDUXFJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O6S/c25-22(26)15-5-3-4-14(10-15)18-11-24(36-30-18,12-21(31)32)23(33)29-20-9-8-16(13-28-20)17-6-1-2-7-19(17)37(27,34)35/h1-10,13H,11-12H2,(H3,25,26)(H,31,32)(H2,27,34,35)(H,28,29,33).
What are the key properties of 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid?
2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid has a molecular weight of 522.54 g/mol, XLogP of 1.66, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-carbamimidoylphenyl)-5-[[5-(2-sulfamoylphenyl)-2-pyridinyl]carbamoyl]-4H-1,2-oxazol-5-yl]acetic acid is sourced from PubChem (CID 100937647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).