tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate

C57H83N9O8S — CID 166155433

IUPACtert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate
SMILESCc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc(CCCCOc2cccc3ccccc23)c1N(CCN1CCN(CCOCCOCCN)CC1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H83N9O8S/c1-44-54(52(61(8)59-44)43-73-49-24-22-48(23-25-49)64-32-34-65(35-33-64)75(68,69)60(6)7)51-20-13-18-47(16-11-12-38-72-53-21-14-17-46-15-9-10-19-50(46)53)55(51)66(45(2)56(67)74-57(3,4)5)36-31-62-27-29-63(30-28-62)37-40-71-42-41-70-39-26-58/h9-10,13-15,17-25,45H,11-12,16,26-43,58H2,1-8H3/t45-/m0/s1
InChIKeyMIONSJIDSDDJMO-GWHBCOKCSA-N
MW1054.41 g/mol
LogP6.60
Rot. Bonds27

About tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate

tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate (PubChem CID 166155433) has the molecular formula C57H83N9O8S and a molecular weight of 1054.41 g/mol. Its IUPAC name is tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate
PubChem CID166155433
Molecular FormulaC57H83N9O8S
Molecular Weight1054.41 g/mol
Exact Mass1053.61
IUPAC Nametert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate
SMILESCc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc(CCCCOc2cccc3ccccc23)c1N(CCN1CCN(CCOCCOCCN)CC1)[C@@H](C)C(=O)OC(C)(C)C
InChIInChI=1S/C57H83N9O8S/c1-44-54(52(61(8)59-44)43-73-49-24-22-48(23-25-49)64-32-34-65(35-33-64)75(68,69)60(6)7)51-20-13-18-47(16-11-12-38-72-53-21-14-17-46-15-9-10-19-50(46)53)55(51)66(45(2)56(67)74-57(3,4)5)36-31-62-27-29-63(30-28-62)37-40-71-42-41-70-39-26-58/h9-10,13-15,17-25,45H,11-12,16,26-43,58H2,1-8H3/t45-/m0/s1
InChIKeyMIONSJIDSDDJMO-GWHBCOKCSA-N
XLogP6.60
TPSA160.64 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds27
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001054.41
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate with MolForge

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Related Compounds

tert-butyl 7-[5-[[4-[4-(dimethylaminosulfanyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-[2-[4-[2-[2-[2-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1,3-dioxoinden-4-yl]amino]ethoxy]ethoxy]ethyl]piperazin-1-yl]ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 166155314
ethyl 4-[1-[5-(bromomethyl)-3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1-methylpyrazol-4-yl]-3-[[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]propyl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 153463128
ethyl 7-[1-methyl-3-[[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]methyl]-5-(prop-2-enoxymethyl)pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate
CID 153463132
ethane;7-[5-[[4-[1-[ethyl(methyl)amino]oxy-1-methyl-1,2,5-thiadiazepan-5-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-1-(2-morpholin-4-ylethyl)-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 145388189
ethyl 7-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-3-(hydroxymethyl)-1H-pyrazol-4-yl]-6-methyl-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylate;methane
CID 167696669
7-[5-[[(Z)-but-2-enoxy]methyl]-1-methyl-3-[(4-morpholin-4-ylphenoxy)methyl]pyrazol-4-yl]-3-(3-naphthalen-1-yloxypropyl)-1H-indole-2-carboxylic acid
CID 166022505
ethyl 7-[5-(bromomethyl)-1-methyl-3-[[4-(4-methylsulfonylpiperazin-1-yl)phenoxy]methyl]pyrazol-4-yl]-1-[3-(methylamino)propyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate;molecular hydrogen;hydrochloride
CID 167702110
6-chloro-7-[3-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-5-[[[5-[2-(4-hydroxynaphthalen-2-yl)ethyl]-1-methylpyrazol-3-yl]methylamino]methyl]-1-methylpyrazol-4-yl]-1-methyl-3-(3-methylsulfonyloxypropyl)indole-2-carboxylic acid
CID 135346803
ethyl 3-[[4-(4-acetylpiperazin-1-yl)phenoxy]methyl]-5-methyl-15-(3-naphthalen-1-yloxypropyl)-8-oxa-4,5,13-triazatetracyclo[11.6.1.02,6.016,20]icosa-1(19),2(6),3,10,14,16(20),17-heptaene-14-carboxylate
CID 159678821
7-[5-(bromomethyl)-3-(methoxymethyl)-1-methylpyrazol-4-yl]-1-[4-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylic acid
CID 175174196
tert-butyl N-methyl-N-[2-[4-(4-propoxyphenyl)piperazin-1-yl]ethyl]carbamate
CID 167614379
tert-butyl 7-[3-[(4-bromo-3-formylphenoxy)methyl]-1,5-dimethylpyrazol-4-yl]-1-[2-(4-methylpiperazin-1-yl)ethyl]-3-(3-naphthalen-1-yloxypropyl)indole-2-carboxylate
CID 166155261

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate?
The IUPAC name of tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate (CID 166155433) is tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate.
What is the SMILES notation for tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate?
The canonical SMILES for tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate is Cc1nn(C)c(COc2ccc(N3CCN(S(=O)(=O)N(C)C)CC3)cc2)c1-c1cccc(CCCCOc2cccc3ccccc23)c1N(CCN1CCN(CCOCCOCCN)CC1)[C@@H](C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate?
The InChIKey is MIONSJIDSDDJMO-GWHBCOKCSA-N. The full InChI is InChI=1S/C57H83N9O8S/c1-44-54(52(61(8)59-44)43-73-49-24-22-48(23-25-49)64-32-34-65(35-33-64)75(68,69)60(6)7)51-20-13-18-47(16-11-12-38-72-53-21-14-17-46-15-9-10-19-50(46)53)55(51)66(45(2)56(67)74-57(3,4)5)36-31-62-27-29-63(30-28-62)37-40-71-42-41-70-39-26-58/h9-10,13-15,17-25,45H,11-12,16,26-43,58H2,1-8H3/t45-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate?
tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate has a molecular weight of 1054.41 g/mol, XLogP of 6.60, 27 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[N-[2-[4-[2-[2-(2-aminoethoxy)ethoxy]ethyl]piperazin-1-yl]ethyl]-2-[5-[[4-[4-(dimethylsulfamoyl)piperazin-1-yl]phenoxy]methyl]-1,3-dimethylpyrazol-4-yl]-6-(4-naphthalen-1-yloxybutyl)anilino]propanoate is sourced from PubChem (CID 166155433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).