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

C25H21N5O7 — CID 135547926

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C25H21N5O7/c26-22(27)10-1-3-17-18(8-10)30-24(29-17)16-7-12(13(25(36)37)9-20(32)33)6-15(21(16)34)14-5-11(23(28)35)2-4-19(14)31/h1-8,13,31,34H,9H2,(H3,26,27)(H2,28,35)(H,29,30)(H,32,33)(H,36,37)
InChIKeyVNCDQECZDUNYHD-UHFFFAOYSA-N
MW503.47 g/mol
LogP2.33
Rot. Bonds8

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135547926) has the molecular formula C25H21N5O7 and a molecular weight of 503.47 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135547926
Molecular FormulaC25H21N5O7
Molecular Weight503.47 g/mol
Exact Mass503.14
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(N)=O)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C25H21N5O7/c26-22(27)10-1-3-17-18(8-10)30-24(29-17)16-7-12(13(25(36)37)9-20(32)33)6-15(21(16)34)14-5-11(23(28)35)2-4-19(14)31/h1-8,13,31,34H,9H2,(H3,26,27)(H2,28,35)(H,29,30)(H,32,33)(H,36,37)
InChIKeyVNCDQECZDUNYHD-UHFFFAOYSA-N
XLogP2.33
TPSA236.70 Ų
H-Bond Donors8
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.47
LogP ≤ 52.33
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 107

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-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135547926) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(C(N)=O)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is VNCDQECZDUNYHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O7/c26-22(27)10-1-3-17-18(8-10)30-24(29-17)16-7-12(13(25(36)37)9-20(32)33)6-15(21(16)34)14-5-11(23(28)35)2-4-19(14)31/h1-8,13,31,34H,9H2,(H3,26,27)(H2,28,35)(H,29,30)(H,32,33)(H,36,37).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 503.47 g/mol, XLogP of 2.33, 8 rotatable bonds, 8 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-carbamoyl-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135547926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).