methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate

C26H32N6O4 — CID 19921420

IUPACmethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H32N6O4/c1-35-23(33)9-10-29-26(34)20-7-8-22-21(17-20)30-25(19-5-3-18(4-6-19)24(27)28)32(22)12-2-11-31-13-15-36-16-14-31/h3-8,17H,2,9-16H2,1H3,(H3,27,28)(H,29,34)
InChIKeySFMUYVKZSBXODK-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.00
Rot. Bonds10

About methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate

methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate (PubChem CID 19921420) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
PubChem CID19921420
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Namemethyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate
SMILES[H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2CCCN2CCOCC2)cc1
InChIInChI=1S/C26H32N6O4/c1-35-23(33)9-10-29-26(34)20-7-8-22-21(17-20)30-25(19-5-3-18(4-6-19)24(27)28)32(22)12-2-11-31-13-15-36-16-14-31/h3-8,17H,2,9-16H2,1H3,(H3,27,28)(H,29,34)
InChIKeySFMUYVKZSBXODK-UHFFFAOYSA-N
XLogP2.00
TPSA135.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-carbamimidoylphenyl)-1-(2-methoxyethyl)benzimidazole-5-carbonyl]amino]propanoic acid
CID 19921294
methyl 3-[[1-(3-morpholin-4-ylpropyl)-2-(2-piperidin-4-ylethyl)benzimidazole-5-carbonyl]amino]propanoate
CID 67845751
propan-2-yl 3-[[1-[2-(4-amino-3,5-dibromophenyl)ethyl]-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921230
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-tetradecylbenzimidazole-5-carbonyl]amino]propanoate
CID 19921106
methyl 5-[8-(4-carbamimidoylphenyl)-3-methyl-9-(2-morpholin-4-ylethyl)-2,6-dioxopurin-1-yl]pentanoate
CID 22077526
3-[[2-(4-carbamimidoylphenyl)-1-prop-2-enylbenzimidazole-5-carbonyl]amino]propanoic acid
CID 19921112
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-methylsulfonylphenyl)benzimidazole-5-carbonyl]amino]propanoate
CID 19921352
3-[[1-benzyl-2-(4-carbamimidoylphenyl)benzimidazole-5-carbonyl]amino]propanoic acid;hydrochloride
CID 19921117
methyl 3-[[2-(4-carbamimidoylphenyl)-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 19921160
methyl 3-[[2-[4-(aminomethyl)phenyl]-1-methylbenzimidazole-5-carbonyl]amino]propanoate;dihydrochloride
CID 19921539
methyl 3-[[6-amino-8-(4-carbamimidoylphenyl)-7-methylpurine-2-carbonyl]amino]propanoate
CID 19921303
2-methyl-N-(3-morpholin-4-ylpropyl)-1-phenylbenzimidazole-5-carboxamide
CID 51155897

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate?
The IUPAC name of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate (CID 19921420) is methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate is [H]/N=C(\N)c1ccc(-c2nc3cc(C(=O)NCCC(=O)OC)ccc3n2CCCN2CCOCC2)cc1.
What is the InChIKey of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate?
The InChIKey is SFMUYVKZSBXODK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-35-23(33)9-10-29-26(34)20-7-8-22-21(17-20)30-25(19-5-3-18(4-6-19)24(27)28)32(22)12-2-11-31-13-15-36-16-14-31/h3-8,17H,2,9-16H2,1H3,(H3,27,28)(H,29,34).
What are the key properties of methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate?
methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate has a molecular weight of 492.58 g/mol, XLogP of 2.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-carbamimidoylphenyl)-1-(3-morpholin-4-ylpropyl)benzimidazole-5-carbonyl]amino]propanoate is sourced from PubChem (CID 19921420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).