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

C28H29N5O3 — CID 15433217

IUPAC4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C28H29N5O3/c1-32-24-15-14-21(28(36)33(17-5-8-26(34)35)22-6-3-2-4-7-22)18-23(24)31-25(32)16-11-19-9-12-20(13-10-19)27(29)30/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H3,29,30)(H,34,35)
InChIKeyXCAQCMPESPIAJQ-UHFFFAOYSA-N
MW483.57 g/mol
LogP4.15
Rot. Bonds10

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

4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid (PubChem CID 15433217) has the molecular formula C28H29N5O3 and a molecular weight of 483.57 g/mol. Its IUPAC name is 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid.

Molecular Properties

Compound Name4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
PubChem CID15433217
Molecular FormulaC28H29N5O3
Molecular Weight483.57 g/mol
Exact Mass483.23
IUPAC Name4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1
InChIInChI=1S/C28H29N5O3/c1-32-24-15-14-21(28(36)33(17-5-8-26(34)35)22-6-3-2-4-7-22)18-23(24)31-25(32)16-11-19-9-12-20(13-10-19)27(29)30/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H3,29,30)(H,34,35)
InChIKeyXCAQCMPESPIAJQ-UHFFFAOYSA-N
XLogP4.15
TPSA125.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 54.15
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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Related Compounds

methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
ethyl 4-(N-[2-[(4-carbamimidoylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412677
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
ethyl 3-(N-[2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carbonyl]anilino)propanoate;hydrochloride
CID 18412430
N-benzyl-3-(4-benzylcyclohexyl)-N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazol-5-yl]propanamide
CID 10121698
3-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1,3-benzothiazole-5-carbonyl]anilino)propanoic acid
CID 18412461
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709

Frequently Asked Questions

What is the IUPAC name of 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The IUPAC name of 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid (CID 15433217) is 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid.
What is the SMILES notation for 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The canonical SMILES for 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(CCCC(=O)O)c4ccccc4)ccc3n2C)cc1.
What is the InChIKey of 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
The InChIKey is XCAQCMPESPIAJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N5O3/c1-32-24-15-14-21(28(36)33(17-5-8-26(34)35)22-6-3-2-4-7-22)18-23(24)31-25(32)16-11-19-9-12-20(13-10-19)27(29)30/h2-4,6-7,9-10,12-15,18H,5,8,11,16-17H2,1H3,(H3,29,30)(H,34,35).
What are the key properties of 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid?
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid has a molecular weight of 483.57 g/mol, XLogP of 4.15, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid is sourced from PubChem (CID 15433217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).