2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid

C26H24N6O7 — CID 135450157

About 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid (PubChem CID 135450157) has the molecular formula C26H24N6O7 and a molecular weight of 532.51 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135450157
• Molecular Formula: C26H24N6O7
• Molecular Weight: 532.51 g/mol
• Exact Mass: 532.17
• IUPAC Name: 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1
• InChI: InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39)
• InChIKey: JCBJULMYEXYZRC-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 248.73 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.51
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid (CID 135450157) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid.

What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?

The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CNC(N)=O)ccc4O)c3O)[nH]c2c1.

What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?

The InChIKey is JCBJULMYEXYZRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O7/c27-23(28)12-2-3-18-19(8-12)32-24(31-18)17-7-13(14(25(37)38)9-21(34)35)6-16(22(17)36)15-5-11(1-4-20(15)33)10-30-26(29)39/h1-8,14,33,36H,9-10H2,(H3,27,28)(H,31,32)(H,34,35)(H,37,38)(H3,29,30,39).

What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid?

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid has a molecular weight of 532.51 g/mol, XLogP of 2.40, 9 rotatable bonds, 9 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[5-[(carbamoylamino)methyl]-2-hydroxyphenyl]-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135450157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).