3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid

C27H29N7O3 — CID 134154240

IUPAC3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(C)n4)ccc3n2CC)cc1
InChIInChI=1S/C27H29N7O3/c1-3-33-22-12-9-19(27(37)34(14-13-25(35)36)23-6-4-5-17(2)31-23)15-21(22)32-24(33)16-30-20-10-7-18(8-11-20)26(28)29/h4-12,15,30H,3,13-14,16H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyZGXLGTVBNZQWBB-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.78
Rot. Bonds10

About 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid

3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid (PubChem CID 134154240) has the molecular formula C27H29N7O3 and a molecular weight of 499.58 g/mol. Its IUPAC name is 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
PubChem CID134154240
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(C)n4)ccc3n2CC)cc1
InChIInChI=1S/C27H29N7O3/c1-3-33-22-12-9-19(27(37)34(14-13-25(35)36)23-6-4-5-17(2)31-23)15-21(22)32-24(33)16-30-20-10-7-18(8-11-20)26(28)29/h4-12,15,30H,3,13-14,16H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyZGXLGTVBNZQWBB-UHFFFAOYSA-N
XLogP3.78
TPSA150.22 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.58
LogP ≤ 53.78
H-Bond Donors ≤ 54
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 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid (CID 134154240) is 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cccc(C)n4)ccc3n2CC)cc1.
What is the InChIKey of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is ZGXLGTVBNZQWBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-3-33-22-12-9-19(27(37)34(14-13-25(35)36)23-6-4-5-17(2)31-23)15-21(22)32-24(33)16-30-20-10-7-18(8-11-20)26(28)29/h4-12,15,30H,3,13-14,16H2,1-2H3,(H3,28,29)(H,35,36).
What are the key properties of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid?
3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid has a molecular weight of 499.58 g/mol, XLogP of 3.78, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(6-methyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 134154240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).