2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

C44H36N14O4 — CID 155521631

IUPAC2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccc(/C(N)=N/[H])cc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)[nH]c2c1
InChIInChI=1S/C44H36N14O4/c45-41(46)27-5-13-35-37(17-27)51-43(49-35)39-15-11-33(61-39)21-57-19-29(53-55-57)23-59-31-7-1-25(2-8-31)26-3-9-32(10-4-26)60-24-30-20-58(56-54-30)22-34-12-16-40(62-34)44-50-36-14-6-28(42(47)48)18-38(36)52-44/h1-20H,21-24H2,(H3,45,46)(H3,47,48)(H,49,51)(H,50,52)
InChIKeyFUJXCPRDIZGCSM-UHFFFAOYSA-N
MW824.87 g/mol
LogP6.63
Rot. Bonds15

About 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 155521631) has the molecular formula C44H36N14O4 and a molecular weight of 824.87 g/mol. Its IUPAC name is 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound Name2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID155521631
Molecular FormulaC44H36N14O4
Molecular Weight824.87 g/mol
Exact Mass824.30
IUPAC Name2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccc(/C(N)=N/[H])cc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)[nH]c2c1
InChIInChI=1S/C44H36N14O4/c45-41(46)27-5-13-35-37(17-27)51-43(49-35)39-15-11-33(61-39)21-57-19-29(53-55-57)23-59-31-7-1-25(2-8-31)26-3-9-32(10-4-26)60-24-30-20-58(56-54-30)22-34-12-16-40(62-34)44-50-36-14-6-28(42(47)48)18-38(36)52-44/h1-20H,21-24H2,(H3,45,46)(H3,47,48)(H,49,51)(H,50,52)
InChIKeyFUJXCPRDIZGCSM-UHFFFAOYSA-N
XLogP6.63
TPSA263.26 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500824.87
LogP ≤ 56.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (CID 155521631) is 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(COc5ccc(-c6ccc(OCc7cn(Cc8ccc(-c9nc%10ccc(/C(N)=N/[H])cc%10[nH]9)o8)nn7)cc6)cc5)nn4)o3)[nH]c2c1.
What is the InChIKey of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is FUJXCPRDIZGCSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36N14O4/c45-41(46)27-5-13-35-37(17-27)51-43(49-35)39-15-11-33(61-39)21-57-19-29(53-55-57)23-59-31-7-1-25(2-8-31)26-3-9-32(10-4-26)60-24-30-20-58(56-54-30)22-34-12-16-40(62-34)44-50-36-14-6-28(42(47)48)18-38(36)52-44/h1-20H,21-24H2,(H3,45,46)(H3,47,48)(H,49,51)(H,50,52).
What are the key properties of 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 824.87 g/mol, XLogP of 6.63, 15 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 155521631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).