ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate

C31H35N7O3 — CID 18674310

IUPACethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(C)C(Cc4ccc(/C(N)=N/[H])cc4)C(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C31H35N7O3/c1-4-41-31(40)26(17-20-7-12-22(13-8-20)29(34)35)38(3)30(39)23-14-15-25-24(18-23)36-27(37(25)2)16-9-19-5-10-21(11-6-19)28(32)33/h5-8,10-15,18,26H,4,9,16-17H2,1-3H3,(H3,32,33)(H3,34,35)
InChIKeyGEBRWPYNSIDRMO-UHFFFAOYSA-N
MW553.67 g/mol
LogP3.17
Rot. Bonds11

About ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate

ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate (PubChem CID 18674310) has the molecular formula C31H35N7O3 and a molecular weight of 553.67 g/mol. Its IUPAC name is ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate.

Molecular Properties

Compound Nameethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
PubChem CID18674310
Molecular FormulaC31H35N7O3
Molecular Weight553.67 g/mol
Exact Mass553.28
IUPAC Nameethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(C)C(Cc4ccc(/C(N)=N/[H])cc4)C(=O)OCC)ccc3n2C)cc1
InChIInChI=1S/C31H35N7O3/c1-4-41-31(40)26(17-20-7-12-22(13-8-20)29(34)35)38(3)30(39)23-14-15-25-24(18-23)36-27(37(25)2)16-9-19-5-10-21(11-6-19)28(32)33/h5-8,10-15,18,26H,4,9,16-17H2,1-3H3,(H3,32,33)(H3,34,35)
InChIKeyGEBRWPYNSIDRMO-UHFFFAOYSA-N
XLogP3.17
TPSA164.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.67
LogP ≤ 53.17
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

ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
ethyl 3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoate;hydrochloride
CID 18412709
4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoic acid
CID 15433217
3-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-cyclopentylamino]propanoic acid
CID 18412505
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
4-[2-[5-[2-(diethylamino)ethyl-(4-methoxyphenyl)sulfonylamino]-1-methylbenzimidazol-2-yl]ethyl]benzenecarboximidamide;trihydrochloride
CID 18473755
N-(2-aminoethyl)-N-butyl-2-[2-(4-carbamimidoylphenyl)ethyl]-1-(3-ethoxypropyl)benzimidazole-5-carboxamide
CID 18674347
2-[(4-carbamimidoyl-N-methylanilino)methyl]-1-methylbenzimidazole-5-carboxylic acid
CID 141031470
6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
CID 15516421

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate?
The IUPAC name of ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate (CID 18674310) is ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate.
What is the SMILES notation for ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate?
The canonical SMILES for ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)N(C)C(Cc4ccc(/C(N)=N/[H])cc4)C(=O)OCC)ccc3n2C)cc1.
What is the InChIKey of ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate?
The InChIKey is GEBRWPYNSIDRMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N7O3/c1-4-41-31(40)26(17-20-7-12-22(13-8-20)29(34)35)38(3)30(39)23-14-15-25-24(18-23)36-27(37(25)2)16-9-19-5-10-21(11-6-19)28(32)33/h5-8,10-15,18,26H,4,9,16-17H2,1-3H3,(H3,32,33)(H3,34,35).
What are the key properties of ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate?
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate has a molecular weight of 553.67 g/mol, XLogP of 3.17, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate is sourced from PubChem (CID 18674310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).