N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

C39H42N14O2 — CID 155564769

IUPACN'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/C(C)C)cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C39H42N14O2/c1-22(2)42-36(40)24-8-12-30-32(16-24)46-38(44-30)34-14-10-28(54-34)20-52-18-26(48-50-52)6-5-7-27-19-53(51-49-27)21-29-11-15-35(55-29)39-45-31-13-9-25(17-33(31)47-39)37(41)43-23(3)4/h8-19,22-23H,5-7,20-21H2,1-4H3,(H2,40,42)(H2,41,43)(H,44,46)(H,45,47)
InChIKeyBSABECMPDRLQHF-UHFFFAOYSA-N
MW738.86 g/mol
LogP5.64
Rot. Bonds14

About N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide

N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (PubChem CID 155564769) has the molecular formula C39H42N14O2 and a molecular weight of 738.86 g/mol. Its IUPAC name is N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
PubChem CID155564769
Molecular FormulaC39H42N14O2
Molecular Weight738.86 g/mol
Exact Mass738.36
IUPAC NameN'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
SMILESCC(C)/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/C(C)C)cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1
InChIInChI=1S/C39H42N14O2/c1-22(2)42-36(40)24-8-12-30-32(16-24)46-38(44-30)34-14-10-28(54-34)20-52-18-26(48-50-52)6-5-7-27-19-53(51-49-27)21-29-11-15-35(55-29)39-45-31-13-9-25(17-33(31)47-39)37(41)43-23(3)4/h8-19,22-23H,5-7,20-21H2,1-4H3,(H2,40,42)(H2,41,43)(H,44,46)(H,45,47)
InChIKeyBSABECMPDRLQHF-UHFFFAOYSA-N
XLogP5.64
TPSA221.82 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500738.86
LogP ≤ 55.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide (CID 155564769) is N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is CC(C)/N=C(\N)c1ccc2nc(-c3ccc(Cn4cc(CCCc5cn(Cc6ccc(-c7nc8ccc(/C(N)=N/C(C)C)cc8[nH]7)o6)nn5)nn4)o3)[nH]c2c1.
What is the InChIKey of N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is BSABECMPDRLQHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N14O2/c1-22(2)42-36(40)24-8-12-30-32(16-24)46-38(44-30)34-14-10-28(54-34)20-52-18-26(48-50-52)6-5-7-27-19-53(51-49-27)21-29-11-15-35(55-29)39-45-31-13-9-25(17-33(31)47-39)37(41)43-23(3)4/h8-19,22-23H,5-7,20-21H2,1-4H3,(H2,40,42)(H2,41,43)(H,44,46)(H,45,47).
What are the key properties of N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide?
N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 738.86 g/mol, XLogP of 5.64, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N'-propan-2-yl-2-[5-[[4-[3-[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]propyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 155564769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).