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

C25H21N5O6 — CID 135532896

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36)
InChIKeyCBYXBTCUKCVBGI-UHFFFAOYSA-N
MW487.47 g/mol
LogP2.63
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135532896) has the molecular formula C25H21N5O6 and a molecular weight of 487.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135532896
Molecular FormulaC25H21N5O6
Molecular Weight487.47 g/mol
Exact Mass487.15
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36)
InChIKeyCBYXBTCUKCVBGI-UHFFFAOYSA-N
XLogP2.63
TPSA216.47 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.47
LogP ≤ 52.63
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135532896) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(C(N)=O)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is CBYXBTCUKCVBGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O6/c26-22(27)12-4-5-18-19(9-12)30-24(29-18)17-8-14(16(25(35)36)10-20(31)32)7-15(21(17)33)11-2-1-3-13(6-11)23(28)34/h1-9,16,33H,10H2,(H3,26,27)(H2,28,34)(H,29,30)(H,31,32)(H,35,36).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 487.47 g/mol, XLogP of 2.63, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-carbamoylphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135532896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).