N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide

C45H43N9O2 — CID 11181762

IUPACN'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
SMILESCn1c(-c2ccc(C(=O)c3nc4ccc(/C(N)=N/C5CCCC5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(/C(N)=N/C4CCCC4)cc3[nH]2)cc1
InChIInChI=1S/C45H43N9O2/c1-54-38(26-10-14-28(15-11-26)40(55)44-50-34-20-18-30(24-36(34)52-44)42(46)48-32-6-2-3-7-32)22-23-39(54)27-12-16-29(17-13-27)41(56)45-51-35-21-19-31(25-37(35)53-45)43(47)49-33-8-4-5-9-33/h10-25,32-33H,2-9H2,1H3,(H2,46,48)(H2,47,49)(H,50,52)(H,51,53)
InChIKeyLHUHVSATXABEES-UHFFFAOYSA-N
MW741.90 g/mol
LogP7.87
Rot. Bonds10

About N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide

N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide (PubChem CID 11181762) has the molecular formula C45H43N9O2 and a molecular weight of 741.90 g/mol. Its IUPAC name is N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide.

Molecular Properties

Compound NameN'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
PubChem CID11181762
Molecular FormulaC45H43N9O2
Molecular Weight741.90 g/mol
Exact Mass741.35
IUPAC NameN'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide
SMILESCn1c(-c2ccc(C(=O)c3nc4ccc(/C(N)=N/C5CCCC5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(/C(N)=N/C4CCCC4)cc3[nH]2)cc1
InChIInChI=1S/C45H43N9O2/c1-54-38(26-10-14-28(15-11-26)40(55)44-50-34-20-18-30(24-36(34)52-44)42(46)48-32-6-2-3-7-32)22-23-39(54)27-12-16-29(17-13-27)41(56)45-51-35-21-19-31(25-37(35)53-45)43(47)49-33-8-4-5-9-33/h10-25,32-33H,2-9H2,1H3,(H2,46,48)(H2,47,49)(H,50,52)(H,51,53)
InChIKeyLHUHVSATXABEES-UHFFFAOYSA-N
XLogP7.87
TPSA173.19 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.90
LogP ≤ 57.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide?
The IUPAC name of N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide (CID 11181762) is N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide.
What is the SMILES notation for N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide?
The canonical SMILES for N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide is Cn1c(-c2ccc(C(=O)c3nc4ccc(/C(N)=N/C5CCCC5)cc4[nH]3)cc2)ccc1-c1ccc(C(=O)c2nc3ccc(/C(N)=N/C4CCCC4)cc3[nH]2)cc1.
What is the InChIKey of N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide?
The InChIKey is LHUHVSATXABEES-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H43N9O2/c1-54-38(26-10-14-28(15-11-26)40(55)44-50-34-20-18-30(24-36(34)52-44)42(46)48-32-6-2-3-7-32)22-23-39(54)27-12-16-29(17-13-27)41(56)45-51-35-21-19-31(25-37(35)53-45)43(47)49-33-8-4-5-9-33/h10-25,32-33H,2-9H2,1H3,(H2,46,48)(H2,47,49)(H,50,52)(H,51,53).
What are the key properties of N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide?
N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide has a molecular weight of 741.90 g/mol, XLogP of 7.87, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-cyclopentyl-2-[4-[5-[4-[6-(N'-cyclopentylcarbamimidoyl)-1H-benzimidazole-2-carbonyl]phenyl]-1-methylpyrrol-2-yl]benzoyl]-3H-benzimidazole-5-carboximidamide is sourced from PubChem (CID 11181762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).