2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid

C26H26N6O8S — CID 136614033

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(N(N(C)C)S(=O)O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H26N6O8S/c1-31(2)32(41(39)40)14-4-6-21(33)16(10-14)17-7-13(15(26(37)38)11-22(34)35)8-18(23(17)36)25-29-19-5-3-12(24(27)28)9-20(19)30-25/h3-10,15,33,36H,11H2,1-2H3,(H3,27,28)(H,29,30)(H,34,35)(H,37,38)(H,39,40)
InChIKeyCVCSVEQOEKDIPT-UHFFFAOYSA-N
MW582.60 g/mol
LogP2.65
Rot. Bonds10

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid (PubChem CID 136614033) has the molecular formula C26H26N6O8S and a molecular weight of 582.60 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
PubChem CID136614033
Molecular FormulaC26H26N6O8S
Molecular Weight582.60 g/mol
Exact Mass582.15
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(N(N(C)C)S(=O)O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C26H26N6O8S/c1-31(2)32(41(39)40)14-4-6-21(33)16(10-14)17-7-13(15(26(37)38)11-22(34)35)8-18(23(17)36)25-29-19-5-3-12(24(27)28)9-20(19)30-25/h3-10,15,33,36H,11H2,1-2H3,(H3,27,28)(H,29,30)(H,34,35)(H,37,38)(H,39,40)
InChIKeyCVCSVEQOEKDIPT-UHFFFAOYSA-N
XLogP2.65
TPSA237.39 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.60
LogP ≤ 52.65
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid (CID 136614033) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(N(N(C)C)S(=O)O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?
The InChIKey is CVCSVEQOEKDIPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O8S/c1-31(2)32(41(39)40)14-4-6-21(33)16(10-14)17-7-13(15(26(37)38)11-22(34)35)8-18(23(17)36)25-29-19-5-3-12(24(27)28)9-20(19)30-25/h3-10,15,33,36H,11H2,1-2H3,(H3,27,28)(H,29,30)(H,34,35)(H,37,38)(H,39,40).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid has a molecular weight of 582.60 g/mol, XLogP of 2.65, 10 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[dimethylamino(sulfino)amino]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 136614033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).