3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid

C26H31N7O6S — CID 160793502

IUPAC3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNc2c(C)c(C3CC(O)N(S(=O)(=O)N(C)C)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H31N7O6S/c1-15-22(20-12-21(34)32(14-20)40(38,39)31(2)3)30-33(25(35)18-5-4-6-19(11-18)26(36)37)24(15)29-13-16-7-9-17(10-8-16)23(27)28/h4-11,20-21,29,34H,12-14H2,1-3H3,(H3,27,28)(H,36,37)
InChIKeySCDDNGDGBZLWDN-UHFFFAOYSA-N
MW569.64 g/mol
LogP1.39
Rot. Bonds9

About 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid

3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid (PubChem CID 160793502) has the molecular formula C26H31N7O6S and a molecular weight of 569.64 g/mol. Its IUPAC name is 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid.

Molecular Properties

Compound Name3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
PubChem CID160793502
Molecular FormulaC26H31N7O6S
Molecular Weight569.64 g/mol
Exact Mass569.21
IUPAC Name3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid
SMILES[H]/N=C(\N)c1ccc(CNc2c(C)c(C3CC(O)N(S(=O)(=O)N(C)C)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1
InChIInChI=1S/C26H31N7O6S/c1-15-22(20-12-21(34)32(14-20)40(38,39)31(2)3)30-33(25(35)18-5-4-6-19(11-18)26(36)37)24(15)29-13-16-7-9-17(10-8-16)23(27)28/h4-11,20-21,29,34H,12-14H2,1-3H3,(H3,27,28)(H,36,37)
InChIKeySCDDNGDGBZLWDN-UHFFFAOYSA-N
XLogP1.39
TPSA194.94 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 51.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The IUPAC name of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid (CID 160793502) is 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid.
What is the SMILES notation for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The canonical SMILES for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid is [H]/N=C(\N)c1ccc(CNc2c(C)c(C3CC(O)N(S(=O)(=O)N(C)C)C3)nn2C(=O)c2cccc(C(=O)O)c2)cc1.
What is the InChIKey of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
The InChIKey is SCDDNGDGBZLWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N7O6S/c1-15-22(20-12-21(34)32(14-20)40(38,39)31(2)3)30-33(25(35)18-5-4-6-19(11-18)26(36)37)24(15)29-13-16-7-9-17(10-8-16)23(27)28/h4-11,20-21,29,34H,12-14H2,1-3H3,(H3,27,28)(H,36,37).
What are the key properties of 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid?
3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid has a molecular weight of 569.64 g/mol, XLogP of 1.39, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(4-carbamimidoylphenyl)methylamino]-3-[1-(dimethylsulfamoyl)-5-hydroxypyrrolidin-3-yl]-4-methylpyrazole-1-carbonyl]benzoic acid is sourced from PubChem (CID 160793502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).