N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

C42H40N8O — CID 135499488

IUPACN-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(/NC1CCCC1)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N\[H])NC8CCCC8)cc7[nH]6)cc5)o4)cc3)[nH]c2c1
InChIInChI=1S/C42H40N8O/c43-39(45-31-5-1-2-6-31)29-17-19-33-35(23-29)49-41(47-33)27-13-9-25(10-14-27)37-21-22-38(51-37)26-11-15-28(16-12-26)42-48-34-20-18-30(24-36(34)50-42)40(44)46-32-7-3-4-8-32/h9-24,31-32H,1-8H2,(H2,43,45)(H2,44,46)(H,47,49)(H,48,50)
InChIKeyGXGKGYYPDUFTLY-UHFFFAOYSA-N
MW672.84 g/mol
LogP9.42
Rot. Bonds8

About N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide

N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 135499488) has the molecular formula C42H40N8O and a molecular weight of 672.84 g/mol. Its IUPAC name is N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
PubChem CID135499488
Molecular FormulaC42H40N8O
Molecular Weight672.84 g/mol
Exact Mass672.33
IUPAC NameN-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide
SMILES[H]/N=C(/NC1CCCC1)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N\[H])NC8CCCC8)cc7[nH]6)cc5)o4)cc3)[nH]c2c1
InChIInChI=1S/C42H40N8O/c43-39(45-31-5-1-2-6-31)29-17-19-33-35(23-29)49-41(47-33)27-13-9-25(10-14-27)37-21-22-38(51-37)26-11-15-28(16-12-26)42-48-34-20-18-30(24-36(34)50-42)40(44)46-32-7-3-4-8-32/h9-24,31-32H,1-8H2,(H2,43,45)(H2,44,46)(H,47,49)(H,48,50)
InChIKeyGXGKGYYPDUFTLY-UHFFFAOYSA-N
XLogP9.42
TPSA142.26 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500672.84
LogP ≤ 59.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

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-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide (CID 135499488) is N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is [H]/N=C(/NC1CCCC1)c1ccc2nc(-c3ccc(-c4ccc(-c5ccc(-c6nc7ccc(/C(=N\[H])NC8CCCC8)cc7[nH]6)cc5)o4)cc3)[nH]c2c1.
What is the InChIKey of N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is GXGKGYYPDUFTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H40N8O/c43-39(45-31-5-1-2-6-31)29-17-19-33-35(23-29)49-41(47-33)27-13-9-25(10-14-27)37-21-22-38(51-37)26-11-15-28(16-12-26)42-48-34-20-18-30(24-36(34)50-42)40(44)46-32-7-3-4-8-32/h9-24,31-32H,1-8H2,(H2,43,45)(H2,44,46)(H,47,49)(H,48,50).
What are the key properties of N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide?
N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 672.84 g/mol, XLogP of 9.42, 8 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[4-[5-[4-[6-(N-cyclopentylcarbamimidoyl)-1H-benzimidazol-2-yl]phenyl]furan-2-yl]phenyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 135499488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).