N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide

C51H63N15O3 — CID 102040109

IUPACN-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C51H63N15O3/c1-61(2)25-7-10-49(67)52-43-19-13-40(14-20-43)46-34-64(58-55-46)31-37-28-38(32-65-35-47(56-59-65)41-15-21-44(22-16-41)53-50(68)11-8-26-62(3)4)30-39(29-37)33-66-36-48(57-60-66)42-17-23-45(24-18-42)54-51(69)12-9-27-63(5)6/h13-24,28-30,34-36H,7-12,25-27,31-33H2,1-6H3,(H,52,67)(H,53,68)(H,54,69)
InChIKeyHODDWXVZYKWPRE-UHFFFAOYSA-N
MW934.17 g/mol
LogP6.45
Rot. Bonds24

About N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide

N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide (PubChem CID 102040109) has the molecular formula C51H63N15O3 and a molecular weight of 934.17 g/mol. Its IUPAC name is N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide.

Molecular Properties

Compound NameN-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
PubChem CID102040109
Molecular FormulaC51H63N15O3
Molecular Weight934.17 g/mol
Exact Mass933.52
IUPAC NameN-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide
SMILESCN(C)CCCC(=O)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)c3)nn2)cc1
InChIInChI=1S/C51H63N15O3/c1-61(2)25-7-10-49(67)52-43-19-13-40(14-20-43)46-34-64(58-55-46)31-37-28-38(32-65-35-47(56-59-65)41-15-21-44(22-16-41)53-50(68)11-8-26-62(3)4)30-39(29-37)33-66-36-48(57-60-66)42-17-23-45(24-18-42)54-51(69)12-9-27-63(5)6/h13-24,28-30,34-36H,7-12,25-27,31-33H2,1-6H3,(H,52,67)(H,53,68)(H,54,69)
InChIKeyHODDWXVZYKWPRE-UHFFFAOYSA-N
XLogP6.45
TPSA189.15 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds24
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500934.17
LogP ≤ 56.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

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Related Compounds

N-[4-[1-[[3,5-bis[[4-[4-(3-morpholin-4-ylpropanoylamino)phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-3-morpholin-4-ylpropanamide
CID 46844991
methyl 4-[4-[[4-[[4-[4-(dimethylamino)butanoylamino]-1-methylpyrrole-2-carbonyl]amino]-1-methylpyrrole-2-carbonyl]amino]phenyl]-1-methylpyrrole-2-carboxylate
CID 69156537
3-[3-[[4-[4-[(dimethylamino)methyl]phenyl]triazol-1-yl]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 123453089
4-[[4-[4-(dimethylamino)phenyl]triazol-1-yl]methyl]-N-hydroxybenzamide
CID 87527968
methyl 4-[4-[6-(dimethylamino)hexanoylamino]phenyl]benzoate
CID 58615997
2-[4-(4-methylphenyl)triazol-1-yl]-N-(4-nitrophenyl)acetamide
CID 138373950
2-[4-[1-[(3-fluorophenyl)methyl]triazol-4-yl]phenoxy]-N-naphthalen-2-ylacetamide
CID 71230463
3-(dimethylamino)-N-[4-[[4-[3-(dimethylamino)propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139956232
N-(4-bromophenyl)-2-(4-phenyltriazol-1-yl)acetamide
CID 138373884
N-[4-[2-[4-[4-[4,6-bis[4-[1-[2,6-bis[4-(decanoylamino)phenyl]-4-dodecylphenyl]triazol-4-yl]phenyl]-1,3,5-triazin-2-yl]phenyl]triazol-1-yl]-3-[4-(decanoylamino)phenyl]-5-dodecylphenyl]phenyl]decanamide
CID 177477102
2-(dimethylamino)-N-[4-[4-[3-[1-[4-[[2-(dimethylamino)acetyl]amino]phenyl]triazol-4-yl]phenyl]triazol-1-yl]phenyl]acetamide
CID 24963748
N-hydroxy-7-[4-(4-pyridin-4-ylphenyl)triazol-1-yl]heptanamide
CID 44585272

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide?
The IUPAC name of N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide (CID 102040109) is N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide.
What is the SMILES notation for N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide?
The canonical SMILES for N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide is CN(C)CCCC(=O)Nc1ccc(-c2cn(Cc3cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)cc(Cn4cc(-c5ccc(NC(=O)CCCN(C)C)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide?
The InChIKey is HODDWXVZYKWPRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H63N15O3/c1-61(2)25-7-10-49(67)52-43-19-13-40(14-20-43)46-34-64(58-55-46)31-37-28-38(32-65-35-47(56-59-65)41-15-21-44(22-16-41)53-50(68)11-8-26-62(3)4)30-39(29-37)33-66-36-48(57-60-66)42-17-23-45(24-18-42)54-51(69)12-9-27-63(5)6/h13-24,28-30,34-36H,7-12,25-27,31-33H2,1-6H3,(H,52,67)(H,53,68)(H,54,69).
What are the key properties of N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide?
N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide has a molecular weight of 934.17 g/mol, XLogP of 6.45, 24 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[3,5-bis[[4-[4-[4-(dimethylamino)butanoylamino]phenyl]triazol-1-yl]methyl]phenyl]methyl]triazol-4-yl]phenyl]-4-(dimethylamino)butanamide is sourced from PubChem (CID 102040109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).