N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide

C43H73N7O11S — CID 157173130

IUPACN-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
SMILESCOCC(=O)NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn1cc(CNC(=O)CCCC#Cc2cnc(SC)nc2)nn1
InChIInChI=1S/C43H73N7O11S/c1-53-38-42(52)44-16-6-18-54-19-7-20-55-21-8-22-56-23-9-24-57-25-10-26-58-27-11-28-59-29-12-30-60-31-13-32-61-33-17-50-37-40(48-49-50)36-45-41(51)15-5-3-4-14-39-34-46-43(62-2)47-35-39/h34-35,37H,3,5-13,15-33,36,38H2,1-2H3,(H,44,52)(H,45,51)
InChIKeyCFMVSFFXPLCRQM-UHFFFAOYSA-N
MW896.16 g/mol
LogP3.64
Rot. Bonds43

About N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide

N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide (PubChem CID 157173130) has the molecular formula C43H73N7O11S and a molecular weight of 896.16 g/mol. Its IUPAC name is N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide.

Molecular Properties

Compound NameN-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
PubChem CID157173130
Molecular FormulaC43H73N7O11S
Molecular Weight896.16 g/mol
Exact Mass895.51
IUPAC NameN-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide
SMILESCOCC(=O)NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn1cc(CNC(=O)CCCC#Cc2cnc(SC)nc2)nn1
InChIInChI=1S/C43H73N7O11S/c1-53-38-42(52)44-16-6-18-54-19-7-20-55-21-8-22-56-23-9-24-57-25-10-26-58-27-11-28-59-29-12-30-60-31-13-32-61-33-17-50-37-40(48-49-50)36-45-41(51)15-5-3-4-14-39-34-46-43(62-2)47-35-39/h34-35,37H,3,5-13,15-33,36,38H2,1-2H3,(H,44,52)(H,45,51)
InChIKeyCFMVSFFXPLCRQM-UHFFFAOYSA-N
XLogP3.64
TPSA197.76 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds43
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.16
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[2-[2-[2-[2-[1-(2-propoxyethyl)triazol-4-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide
CID 176686546
2-[4-(aminomethyl)triazol-1-yl]-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 115459604
5-[(3aR,4S,6aS)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[[1-[2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methyl]pentanamide
CID 138549237
N-[(2S)-6-amino-1-(4-methylanilino)-1-oxohexan-2-yl]-N'-[26-[4-[[6-(2-methylsulfonylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]-3,6,9,12,15,18,21,24-octaoxohexacosyl]-3-oxopentanediamide
CID 174223499
3-[3-[4-(methoxymethyl)triazol-1-yl]propylamino]-3-oxopropane-1-thiolate
CID 144515281
2-[2-[2-[2-[2-[2-[3-[2-[2-[2-[2-[2-[2-[4-[[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]methyl]triazol-1-yl]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl-tert-butylcarbamic acid
CID 155267664
N-[[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]methyl]-2-methylpropan-1-amine
CID 55073341
2-[4-(4-aminobutyl)triazol-1-yl]-N-(3-methoxypropyl)acetamide
CID 106209416
1-[1-[2-(3-methoxypropoxy)ethyl]triazol-4-yl]ethanone
CID 164663036
[4-[(Z)-(9-ethyl-7-hydroxy-2-methyl-1H-pyrrolo[3,4-b]quinolin-3-ylidene)methyl]-3-formyl-6-oxo-2,5-dihydropyran-5-yl] [4-[[2-[[2-[2-[[2-methyl-1-[2-methyl-1-[4-[[6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynoylamino]methyl]triazol-1-yl]propan-2-yl]oxypropan-2-yl]amino]-2-oxoethoxy]acetyl]amino]acetyl]amino]phenyl]methyl carbonate
CID 155215745
N-[3-[4-(aminomethyl)triazol-1-yl]propyl]pentanamide
CID 167455307
N-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]-6-(2-methylsulfanylpyrimidin-5-yl)hexanamide
CID 169274198

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?
The IUPAC name of N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide (CID 157173130) is N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide.
What is the SMILES notation for N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?
The canonical SMILES for N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide is COCC(=O)NCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCCOCCn1cc(CNC(=O)CCCC#Cc2cnc(SC)nc2)nn1.
What is the InChIKey of N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?
The InChIKey is CFMVSFFXPLCRQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H73N7O11S/c1-53-38-42(52)44-16-6-18-54-19-7-20-55-21-8-22-56-23-9-24-57-25-10-26-58-27-11-28-59-29-12-30-60-31-13-32-61-33-17-50-37-40(48-49-50)36-45-41(51)15-5-3-4-14-39-34-46-43(62-2)47-35-39/h34-35,37H,3,5-13,15-33,36,38H2,1-2H3,(H,44,52)(H,45,51).
What are the key properties of N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide?
N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide has a molecular weight of 896.16 g/mol, XLogP of 3.64, 43 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-[3-[3-[3-[3-[3-[3-[3-[3-[(2-methoxyacetyl)amino]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]propoxy]ethyl]triazol-4-yl]methyl]-6-(2-methylsulfanylpyrimidin-5-yl)hex-5-ynamide is sourced from PubChem (CID 157173130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).