6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide

C37H57N5O8S2 — CID 159283869

IUPAC6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide
SMILESCCCC[C@H]1CCc2nc(CC(=O)CCC(=O)NCCCCCCSC3CC(=O)N(CCC(=O)NCCOCCC(=O)CCC(N)=O)C3=O)sc2C1
InChIInChI=1S/C37H57N5O8S2/c1-2-3-8-26-9-12-29-30(23-26)52-35(41-29)24-28(44)11-14-33(46)39-17-6-4-5-7-22-51-31-25-36(48)42(37(31)49)19-15-34(47)40-18-21-50-20-16-27(43)10-13-32(38)45/h26,31H,2-25H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t26-,31?/m0/s1
InChIKeyWUBVWEKEUQVNBS-PAMMARIWSA-N
MW764.02 g/mol
LogP3.61
Rot. Bonds28

About 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide

6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide (PubChem CID 159283869) has the molecular formula C37H57N5O8S2 and a molecular weight of 764.02 g/mol. Its IUPAC name is 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide.

Molecular Properties

Compound Name6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide
PubChem CID159283869
Molecular FormulaC37H57N5O8S2
Molecular Weight764.02 g/mol
Exact Mass763.36
IUPAC Name6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide
SMILESCCCC[C@H]1CCc2nc(CC(=O)CCC(=O)NCCCCCCSC3CC(=O)N(CCC(=O)NCCOCCC(=O)CCC(N)=O)C3=O)sc2C1
InChIInChI=1S/C37H57N5O8S2/c1-2-3-8-26-9-12-29-30(23-26)52-35(41-29)24-28(44)11-14-33(46)39-17-6-4-5-7-22-51-31-25-36(48)42(37(31)49)19-15-34(47)40-18-21-50-20-16-27(43)10-13-32(38)45/h26,31H,2-25H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t26-,31?/m0/s1
InChIKeyWUBVWEKEUQVNBS-PAMMARIWSA-N
XLogP3.61
TPSA194.93 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.02
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide with MolForge

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Related Compounds

3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
N,N'-dihexylheptanediamide;heptane;1-hexoxyhexane;[6-(hexylamino)-6-oxohexyl] N-hexylcarbamate;N-hexylheptanamide;N-hexylhexan-1-amine;hexyl N-hexylcarbamate;N-hexyl-6-(3-hexylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide;N-hexyl-7-oxotridecanamide;3-hexylsulfanyl-1-(6-oxododecyl)pyrrolidine-2,5-dione;6-oxododecyl N-hexylcarbamate;tridecan-7-one
CID 167677672
3-[3-(2-aminoethylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 89469249
2-amino-3-[2,5-dioxo-1-[3-oxo-3-(2-propoxyethylamino)propyl]pyrrolidin-3-yl]sulfanylpropanoic acid
CID 118017222
N-[1-amino-6-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[3-[6-[2-[(2-methyl-3-oxobutan-2-yl)carbamoylamino]ethylamino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-1-oxohexan-2-yl]dodecanamide
CID 159590631
methyl (2S)-2-[3-[1-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrolidin-1-yl)oxy-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropoxy]propanoate
CID 145202629
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
N'-[2-[2-[2-[[4-[[1-amino-6-[3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanoylamino]-1-oxohexan-2-yl]amino]-4-oxobutanoyl]amino]ethoxy]ethoxy]ethyl]-N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]butanediamide;ethane
CID 144543534
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289

Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide?
The IUPAC name of 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide (CID 159283869) is 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide.
What is the SMILES notation for 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide?
The canonical SMILES for 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide is CCCC[C@H]1CCc2nc(CC(=O)CCC(=O)NCCCCCCSC3CC(=O)N(CCC(=O)NCCOCCC(=O)CCC(N)=O)C3=O)sc2C1.
What is the InChIKey of 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide?
The InChIKey is WUBVWEKEUQVNBS-PAMMARIWSA-N. The full InChI is InChI=1S/C37H57N5O8S2/c1-2-3-8-26-9-12-29-30(23-26)52-35(41-29)24-28(44)11-14-33(46)39-17-6-4-5-7-22-51-31-25-36(48)42(37(31)49)19-15-34(47)40-18-21-50-20-16-27(43)10-13-32(38)45/h26,31H,2-25H2,1H3,(H2,38,45)(H,39,46)(H,40,47)/t26-,31?/m0/s1.
What are the key properties of 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide?
6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide has a molecular weight of 764.02 g/mol, XLogP of 3.61, 28 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-[3-[6-[[5-[(6S)-6-butyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl]-4-oxopentanoyl]amino]hexylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoylamino]ethoxy]-4-oxohexanamide is sourced from PubChem (CID 159283869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).