3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid

C27H27N7O2 — CID 21193921

IUPAC3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4c(CCC(=O)O)nc5ccccc54)ccc3n2C)cc1
InChIInChI=1S/C27H27N7O2/c1-33-22-11-6-17(16-34-23-5-3-2-4-20(23)31-24(34)12-13-26(35)36)14-21(22)32-25(33)15-30-19-9-7-18(8-10-19)27(28)29/h2-11,14,30H,12-13,15-16H2,1H3,(H3,28,29)(H,35,36)
InChIKeySAIIHPWQSMJBHK-UHFFFAOYSA-N
MW481.56 g/mol
LogP3.88
Rot. Bonds9

About 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid

3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid (PubChem CID 21193921) has the molecular formula C27H27N7O2 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
PubChem CID21193921
Molecular FormulaC27H27N7O2
Molecular Weight481.56 g/mol
Exact Mass481.22
IUPAC Name3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4c(CCC(=O)O)nc5ccccc54)ccc3n2C)cc1
InChIInChI=1S/C27H27N7O2/c1-33-22-11-6-17(16-34-23-5-3-2-4-20(23)31-24(34)12-13-26(35)36)14-21(22)32-25(33)15-30-19-9-7-18(8-10-19)27(28)29/h2-11,14,30H,12-13,15-16H2,1H3,(H3,28,29)(H,35,36)
InChIKeySAIIHPWQSMJBHK-UHFFFAOYSA-N
XLogP3.88
TPSA134.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.56
LogP ≤ 53.88
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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Related Compounds

N-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]-N-methylbenzamide
CID 141017050
4-[(1-methylbenzimidazol-2-yl)methylamino]benzamide
CID 63757268
4-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]butanoic acid
CID 21193937
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-[ethyl(methyl)amino]-1-oxopropan-2-yl]amino]acetic acid
CID 70107870
2-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]amino]acetic acid
CID 11958180
3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
2-methyl-3-[4-[(1-methylbenzimidazol-2-yl)methylamino]phenyl]propanoic acid
CID 166237744
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methylamino]-4-oxo-4-pyrrolidin-1-ylbutanoate;hydrochloride
CID 70083549
3-[[2-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]-2-methyl-3-oxo-3-pyrrolidin-1-ylpropyl]amino]-3-oxopropanoic acid
CID 21193985

Frequently Asked Questions

What is the IUPAC name of 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid?
The IUPAC name of 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid (CID 21193921) is 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(Cn4c(CCC(=O)O)nc5ccccc54)ccc3n2C)cc1.
What is the InChIKey of 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid?
The InChIKey is SAIIHPWQSMJBHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O2/c1-33-22-11-6-17(16-34-23-5-3-2-4-20(23)31-24(34)12-13-26(35)36)14-21(22)32-25(33)15-30-19-9-7-18(8-10-19)27(28)29/h2-11,14,30H,12-13,15-16H2,1H3,(H3,28,29)(H,35,36).
What are the key properties of 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid?
3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid has a molecular weight of 481.56 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazol-5-yl]methyl]benzimidazol-2-yl]propanoic acid is sourced from PubChem (CID 21193921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).