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

C27H29N7O3 — CID 134144920

IUPAC3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cc(C)ccn4)ccc3n2CC)cc1
InChIInChI=1S/C27H29N7O3/c1-3-33-22-9-6-19(27(37)34(13-11-25(35)36)23-14-17(2)10-12-30-23)15-21(22)32-24(33)16-31-20-7-4-18(5-8-20)26(28)29/h4-10,12,14-15,31H,3,11,13,16H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyLKKBXONIWLDKHU-UHFFFAOYSA-N
MW499.58 g/mol
LogP3.78
Rot. Bonds10

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

3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid (PubChem CID 134144920) 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]-(4-methyl-2-pyridinyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid
PubChem CID134144920
Molecular FormulaC27H29N7O3
Molecular Weight499.58 g/mol
Exact Mass499.23
IUPAC Name3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid
SMILES[H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cc(C)ccn4)ccc3n2CC)cc1
InChIInChI=1S/C27H29N7O3/c1-3-33-22-9-6-19(27(37)34(13-11-25(35)36)23-14-17(2)10-12-30-23)15-21(22)32-24(33)16-31-20-7-4-18(5-8-20)26(28)29/h4-10,12,14-15,31H,3,11,13,16H2,1-2H3,(H3,28,29)(H,35,36)
InChIKeyLKKBXONIWLDKHU-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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Related Compounds

3-[[2-[(4-carbamimidoylanilino)methyl]-1-(trideuteriomethyl)benzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 71315160
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;methane;1,4-xylene
CID 159314609
ethanol;ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;hydrochloride
CID 45280064
N-butyl-2-[(4-carbamimidoylanilino)methyl]-1-methyl-N-pyridin-2-ylbenzimidazole-5-carboxamide
CID 90179990
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;(Z)-octadec-9-enoic acid
CID 57389583
ethyl 2-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]acetate;hydrochloride
CID 18412300
ethyl 3-[[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate;naphthalene-1,5-disulfonic acid
CID 57389668
3-[[2-[[4-[(Z)-N'-methoxycarbonylcarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid
CID 10009387
ethyl 3-[[2-[[4-[(E)-N'-hydroxycarbamimidoyl]anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 10031681
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
ethyl 3-[[2-[(4-methanimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoate
CID 139572925
3-[[2-[[4-(N-hexoxycarbonylcarbamimidoyl)anilino]methyl]-1-methylbenzimidazole-5-carbonyl]-pyridin-2-ylamino]propanoic acid;sulfuric acid
CID 158683599

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid?
The IUPAC name of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid (CID 134144920) is 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid.
What is the SMILES notation for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid?
The canonical SMILES for 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid is [H]/N=C(\N)c1ccc(NCc2nc3cc(C(=O)N(CCC(=O)O)c4cc(C)ccn4)ccc3n2CC)cc1.
What is the InChIKey of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid?
The InChIKey is LKKBXONIWLDKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N7O3/c1-3-33-22-9-6-19(27(37)34(13-11-25(35)36)23-14-17(2)10-12-30-23)15-21(22)32-24(33)16-31-20-7-4-18(5-8-20)26(28)29/h4-10,12,14-15,31H,3,11,13,16H2,1-2H3,(H3,28,29)(H,35,36).
What are the key properties of 3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-methyl-2-pyridinyl)amino]propanoic acid?
3-[[2-[(4-carbamimidoylanilino)methyl]-1-ethylbenzimidazole-5-carbonyl]-(4-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]-(4-methyl-2-pyridinyl)amino]propanoic acid is sourced from PubChem (CID 134144920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).