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

C25H23N5O5 — CID 135559127

IUPAC2-[3-[3-(aminomethyl)phenyl]-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(-c4cccc(CN)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H23N5O5/c26-11-12-2-1-3-13(6-12)16-7-15(17(25(34)35)10-21(31)32)8-18(22(16)33)24-29-19-5-4-14(23(27)28)9-20(19)30-24/h1-9,17,33H,10-11,26H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
InChIKeyWKBNDTZOSOKKIY-UHFFFAOYSA-N
MW473.49 g/mol
LogP2.99
Rot. Bonds8

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

2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135559127) has the molecular formula C25H23N5O5 and a molecular weight of 473.49 g/mol. Its IUPAC name is 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135559127
Molecular FormulaC25H23N5O5
Molecular Weight473.49 g/mol
Exact Mass473.17
IUPAC Name2-[3-[3-(aminomethyl)phenyl]-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(-c4cccc(CN)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H23N5O5/c26-11-12-2-1-3-13(6-12)16-7-15(17(25(34)35)10-21(31)32)8-18(22(16)33)24-29-19-5-4-14(23(27)28)9-20(19)30-24/h1-9,17,33H,10-11,26H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35)
InChIKeyWKBNDTZOSOKKIY-UHFFFAOYSA-N
XLogP2.99
TPSA199.40 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.49
LogP ≤ 52.99
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-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135559127) is 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-[3-(aminomethyl)phenyl]-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(-c4cccc(CN)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is WKBNDTZOSOKKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O5/c26-11-12-2-1-3-13(6-12)16-7-15(17(25(34)35)10-21(31)32)8-18(22(16)33)24-29-19-5-4-14(23(27)28)9-20(19)30-24/h1-9,17,33H,10-11,26H2,(H3,27,28)(H,29,30)(H,31,32)(H,34,35).
What are the key properties of 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 473.49 g/mol, XLogP of 2.99, 8 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-(aminomethyl)phenyl]-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135559127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).