6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid

C26H32N6O4 — CID 15516421

IUPAC6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NC(CCCCNC(C)=O)C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C26H32N6O4/c1-16(33)29-14-4-3-5-20(26(35)36)31-25(34)19-11-12-22-21(15-19)30-23(32(22)2)13-8-17-6-9-18(10-7-17)24(27)28/h6-7,9-12,15,20H,3-5,8,13-14H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34)(H,35,36)
InChIKeyZINIOVJWTLBCHW-UHFFFAOYSA-N
MW492.58 g/mol
LogP2.13
Rot. Bonds12

About 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid

6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid (PubChem CID 15516421) has the molecular formula C26H32N6O4 and a molecular weight of 492.58 g/mol. Its IUPAC name is 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
PubChem CID15516421
Molecular FormulaC26H32N6O4
Molecular Weight492.58 g/mol
Exact Mass492.25
IUPAC Name6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid
SMILES[H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NC(CCCCNC(C)=O)C(=O)O)ccc3n2C)cc1
InChIInChI=1S/C26H32N6O4/c1-16(33)29-14-4-3-5-20(26(35)36)31-25(34)19-11-12-22-21(15-19)30-23(32(22)2)13-8-17-6-9-18(10-7-17)24(27)28/h6-7,9-12,15,20H,3-5,8,13-14H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34)(H,35,36)
InChIKeyZINIOVJWTLBCHW-UHFFFAOYSA-N
XLogP2.13
TPSA163.19 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 52.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzyl 2-[[2-[2-(4-cyanophenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18674233
N-(3-amino-3-iminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide
CID 18674374
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
ethyl 2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-[(4-carbamimidoylphenyl)methyl]amino]acetate
CID 15516404
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate
CID 18412611
ethyl 3-(4-carbamimidoylphenyl)-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]-methylamino]propanoate
CID 18674310
methyl 4-(N-[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]anilino)butanoate;dihydrochloride
CID 18412610
N-(3-amino-3-methyliminopropyl)-2-[2-(4-carbamimidoylphenyl)ethyl]-N,1-dimethylbenzimidazole-5-carboxamide;hexane
CID 142045245
2-[2-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl]-1-methylbenzimidazole-5-carboxylic acid
CID 173248718
2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide
CID 22569925
2-[2-(4-carbamimidoylphenyl)ethyl]-1-methyl-N-[4-(2-oxo-3-phenylimidazolidin-1-yl)piperidin-1-yl]benzimidazole-5-carboxamide;hydrochloride
CID 22569924

Frequently Asked Questions

What is the IUPAC name of 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The IUPAC name of 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid (CID 15516421) is 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The canonical SMILES for 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid is [H]/N=C(\N)c1ccc(CCc2nc3cc(C(=O)NC(CCCCNC(C)=O)C(=O)O)ccc3n2C)cc1.
What is the InChIKey of 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid?
The InChIKey is ZINIOVJWTLBCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4/c1-16(33)29-14-4-3-5-20(26(35)36)31-25(34)19-11-12-22-21(15-19)30-23(32(22)2)13-8-17-6-9-18(10-7-17)24(27)28/h6-7,9-12,15,20H,3-5,8,13-14H2,1-2H3,(H3,27,28)(H,29,33)(H,31,34)(H,35,36).
What are the key properties of 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid?
6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid has a molecular weight of 492.58 g/mol, XLogP of 2.13, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-acetamido-2-[[2-[2-(4-carbamimidoylphenyl)ethyl]-1-methylbenzimidazole-5-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 15516421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).