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

C26H22BrN5O7 — CID 135452971

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

2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135452971) has the molecular formula C26H22BrN5O7 and a molecular weight of 596.39 g/mol. Its IUPAC name is 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

• Compound Name: 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
• PubChem CID: 135452971
• Molecular Formula: C26H22BrN5O7
• Molecular Weight: 596.39 g/mol
• Exact Mass: 595.07
• IUPAC Name: 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
• SMILES: [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CC(N)=O)cc(Br)c4O)c3O)[nH]c2c1
• InChI: InChI=1S/C26H22BrN5O7/c27-17-4-10(5-20(28)33)3-14(23(17)37)15-6-12(13(26(38)39)9-21(34)35)7-16(22(15)36)25-31-18-2-1-11(24(29)30)8-19(18)32-25/h1-4,6-8,13,36-37H,5,9H2,(H2,28,33)(H3,29,30)(H,31,32)(H,34,35)(H,38,39)
• InChIKey: ZQQLMTGTLBHSPG-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 236.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.39
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	8
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-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?

The IUPAC name of 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135452971) is 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

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

The canonical SMILES for 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(CC(N)=O)cc(Br)c4O)c3O)[nH]c2c1.

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

The InChIKey is ZQQLMTGTLBHSPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrN5O7/c27-17-4-10(5-20(28)33)3-14(23(17)37)15-6-12(13(26(38)39)9-21(34)35)7-16(22(15)36)25-31-18-2-1-11(24(29)30)8-19(18)32-25/h1-4,6-8,13,36-37H,5,9H2,(H2,28,33)(H3,29,30)(H,31,32)(H,34,35)(H,38,39).

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

2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 596.39 g/mol, XLogP of 3.03, 9 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5-(2-amino-2-oxoethyl)-3-bromo-2-hydroxyphenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135452971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).