3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid

C19H19N5O3 — CID 19921192

IUPAC3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(C)cc(C(=O)NCCC(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C19H19N5O3/c1-10-8-13(19(27)22-7-6-15(25)26)9-14-16(10)24-18(23-14)12-4-2-11(3-5-12)17(20)21/h2-5,8-9H,6-7H2,1H3,(H3,20,21)(H,22,27)(H,23,24)(H,25,26)
InChIKeyXYZLSONLPXLQLQ-UHFFFAOYSA-N
MW365.39 g/mol
LogP2.03
Rot. Bonds6

About 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid

3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid (PubChem CID 19921192) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
PubChem CID19921192
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC Name3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(-c2nc3c(C)cc(C(=O)NCCC(=O)O)cc3[nH]2)cc1
InChIInChI=1S/C19H19N5O3/c1-10-8-13(19(27)22-7-6-15(25)26)9-14-16(10)24-18(23-14)12-4-2-11(3-5-12)17(20)21/h2-5,8-9H,6-7H2,1H3,(H3,20,21)(H,22,27)(H,23,24)(H,25,26)
InChIKeyXYZLSONLPXLQLQ-UHFFFAOYSA-N
XLogP2.03
TPSA144.95 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The IUPAC name of 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid (CID 19921192) is 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid.
What is the SMILES notation for 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The canonical SMILES for 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid is [H]/N=C(\N)c1ccc(-c2nc3c(C)cc(C(=O)NCCC(=O)O)cc3[nH]2)cc1.
What is the InChIKey of 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
The InChIKey is XYZLSONLPXLQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-10-8-13(19(27)22-7-6-15(25)26)9-14-16(10)24-18(23-14)12-4-2-11(3-5-12)17(20)21/h2-5,8-9H,6-7H2,1H3,(H3,20,21)(H,22,27)(H,23,24)(H,25,26).
What are the key properties of 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid?
3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid has a molecular weight of 365.39 g/mol, XLogP of 2.03, 6 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-carbamimidoylphenyl)-7-methyl-3H-benzimidazole-5-carbonyl]amino]propanoic acid is sourced from PubChem (CID 19921192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).