N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide

C46H52N6O4 — CID 167106864

IUPACN-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1ccc2nc(Cc3cccc(OC4CCCC(CNC(=O)c5ccc6nc(C(CO)c7ccccc7)[nH]c6c5)CC4)c3)[nH]c2c1
InChIInChI=1S/C46H52N6O4/c53-29-38(33-13-5-2-6-14-33)44-51-40-22-19-35(26-42(40)52-44)46(55)48-28-31-11-7-15-36(20-17-31)56-37-16-8-12-32(23-37)24-43-49-39-21-18-34(25-41(39)50-43)45(54)47-27-30-9-3-1-4-10-30/h2,5-6,8,12-14,16,18-19,21-23,25-26,30-31,36,38,53H,1,3-4,7,9-11,15,17,20,24,27-29H2,(H,47,54)(H,48,55)(H,49,50)(H,51,52)
InChIKeyZWIJEEGXSFYDSK-UHFFFAOYSA-N
MW752.96 g/mol
LogP8.22
Rot. Bonds13

About N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide

N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide (PubChem CID 167106864) has the molecular formula C46H52N6O4 and a molecular weight of 752.96 g/mol. Its IUPAC name is N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide
PubChem CID167106864
Molecular FormulaC46H52N6O4
Molecular Weight752.96 g/mol
Exact Mass752.41
IUPAC NameN-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide
SMILESO=C(NCC1CCCCC1)c1ccc2nc(Cc3cccc(OC4CCCC(CNC(=O)c5ccc6nc(C(CO)c7ccccc7)[nH]c6c5)CC4)c3)[nH]c2c1
InChIInChI=1S/C46H52N6O4/c53-29-38(33-13-5-2-6-14-33)44-51-40-22-19-35(26-42(40)52-44)46(55)48-28-31-11-7-15-36(20-17-31)56-37-16-8-12-32(23-37)24-43-49-39-21-18-34(25-41(39)50-43)45(54)47-27-30-9-3-1-4-10-30/h2,5-6,8,12-14,16,18-19,21-23,25-26,30-31,36,38,53H,1,3-4,7,9-11,15,17,20,24,27-29H2,(H,47,54)(H,48,55)(H,49,50)(H,51,52)
InChIKeyZWIJEEGXSFYDSK-UHFFFAOYSA-N
XLogP8.22
TPSA145.02 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 58.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide with MolForge

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Related Compounds

2-[[6-(aminomethyl)-1H-benzimidazol-2-yl]methyl]-N-(cyclohexylmethyl)-3H-benzimidazole-5-carboxamide
CID 18537959
4-[1-(1H-benzimidazol-2-yl)propyl]-N-(cyclohexylmethyl)benzamide
CID 57312430
N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
CID 163397695
N-(3,4-dihydro-2H-chromen-3-ylmethyl)-2-(hydroxymethyl)-3H-benzimidazole-5-carboxamide
CID 72935726
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
2-(difluoromethyl)-N-(oxan-3-ylmethyl)-3H-benzimidazole-5-carboxamide
CID 138998345
2-(cyclohexylmethyl)-6-cyclopropyloxy-1H-benzimidazole
CID 138664980
3-amino-N-(cyclobutylmethyl)benzamide
CID 43298160
2-(hydroxymethyl)-N-[[(3S)-7-methoxy-3,4-dihydro-2H-chromen-3-yl]methyl]-3H-benzimidazole-5-carboxamide
CID 97280412
2-(difluoromethyl)-N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-3H-benzimidazole-5-carboxamide
CID 56561284
N-(cyclobutylmethyl)-1H-indole-6-carboxamide
CID 47190926
2-[(3-cyclopentyloxyphenyl)methylamino]-2-phenylethanol
CID 111421775

Frequently Asked Questions

What is the IUPAC name of N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide?
The IUPAC name of N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide (CID 167106864) is N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide.
What is the SMILES notation for N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide?
The canonical SMILES for N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide is O=C(NCC1CCCCC1)c1ccc2nc(Cc3cccc(OC4CCCC(CNC(=O)c5ccc6nc(C(CO)c7ccccc7)[nH]c6c5)CC4)c3)[nH]c2c1.
What is the InChIKey of N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide?
The InChIKey is ZWIJEEGXSFYDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O4/c53-29-38(33-13-5-2-6-14-33)44-51-40-22-19-35(26-42(40)52-44)46(55)48-28-31-11-7-15-36(20-17-31)56-37-16-8-12-32(23-37)24-43-49-39-21-18-34(25-41(39)50-43)45(54)47-27-30-9-3-1-4-10-30/h2,5-6,8,12-14,16,18-19,21-23,25-26,30-31,36,38,53H,1,3-4,7,9-11,15,17,20,24,27-29H2,(H,47,54)(H,48,55)(H,49,50)(H,51,52).
What are the key properties of N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide?
N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide has a molecular weight of 752.96 g/mol, XLogP of 8.22, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclohexylmethyl)-2-[[3-[4-[[[2-(2-hydroxy-1-phenylethyl)-3H-benzimidazole-5-carbonyl]amino]methyl]cycloheptyl]oxyphenyl]methyl]-3H-benzimidazole-5-carboxamide is sourced from PubChem (CID 167106864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).