2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

C26H25N5O3 — CID 10928554

IUPAC2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C26H25N5O3/c1-30-22-13-12-19(26(34)31(16-24(32)33)20-5-3-2-4-6-20)15-21(22)29-23(30)14-9-17-7-10-18(11-8-17)25(27)28/h2-8,10-13,15H,9,14,16H2,1H3,(H3,27,28)(H,32,33)
InChIKeyFFVZTRXLNYRGPL-UHFFFAOYSA-N
MW455.52 g/mol
LogP3.37
Rot. Bonds8

About 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid

2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (PubChem CID 10928554) has the molecular formula C26H25N5O3 and a molecular weight of 455.52 g/mol. Its IUPAC name is 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.

Molecular Properties

Compound Name2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
PubChem CID10928554
Molecular FormulaC26H25N5O3
Molecular Weight455.52 g/mol
Exact Mass455.20
IUPAC Name2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C26H25N5O3/c1-30-22-13-12-19(26(34)31(16-24(32)33)20-5-3-2-4-6-20)15-21(22)29-23(30)14-9-17-7-10-18(11-8-17)25(27)28/h2-8,10-13,15H,9,14,16H2,1H3,(H3,27,28)(H,32,33)
InChIKeyFFVZTRXLNYRGPL-UHFFFAOYSA-N
XLogP3.37
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.52
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The IUPAC name of 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid (CID 10928554) is 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid.
What is the SMILES notation for 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The canonical SMILES for 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CC(=O)O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
The InChIKey is FFVZTRXLNYRGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O3/c1-30-22-13-12-19(26(34)31(16-24(32)33)20-5-3-2-4-6-20)15-21(22)29-23(30)14-9-17-7-10-18(11-8-17)25(27)28/h2-8,10-13,15H,9,14,16H2,1H3,(H3,27,28)(H,32,33).
What are the key properties of 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid?
2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid has a molecular weight of 455.52 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)acetic acid is sourced from PubChem (CID 10928554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).