ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide

C31H53N3O6S2 — CID 159284642

IUPACethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
SMILESCC.CC(CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C29H47N3O6S2.C2H6/c1-21(18-22(33)13-6-4-10-16-39-23-19-26(35)31(2)28(23)37)12-8-9-15-30-25(34)14-7-5-11-17-40-24-20-27(36)32(3)29(24)38;1-2/h21,23-24H,4-20H2,1-3H3,(H,30,34);1-2H3
InChIKeyKZIWWLNNHDMMDU-UHFFFAOYSA-N
MW627.91 g/mol
LogP5.00
Rot. Bonds21

About ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide

ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide (PubChem CID 159284642) has the molecular formula C31H53N3O6S2 and a molecular weight of 627.91 g/mol. Its IUPAC name is ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide.

Molecular Properties

Compound Nameethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
PubChem CID159284642
Molecular FormulaC31H53N3O6S2
Molecular Weight627.91 g/mol
Exact Mass627.34
IUPAC Nameethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide
SMILESCC.CC(CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O
InChIInChI=1S/C29H47N3O6S2.C2H6/c1-21(18-22(33)13-6-4-10-16-39-23-19-26(35)31(2)28(23)37)12-8-9-15-30-25(34)14-7-5-11-17-40-24-20-27(36)32(3)29(24)38;1-2/h21,23-24H,4-20H2,1-3H3,(H,30,34);1-2H3
InChIKeyKZIWWLNNHDMMDU-UHFFFAOYSA-N
XLogP5.00
TPSA120.93 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.91
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide with MolForge

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Related Compounds

N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671
N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
2-[4-[(6R)-6-methyl-4,7-dioxooctyl]piperazin-1-yl]-N-[2-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylethyl]acetamide
CID 58165973
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
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
6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
CID 145348707
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
CID 134331982
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
6-[3-[(2R)-2-amino-4-methyl-3-oxopentyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]-N-(6-methylheptyl)hexanamide;(2R)-4-methyl-3-methylidene-1-(4-methylpentyldisulfanyl)pentan-2-amine;N-(7-methyl-6-oxooctyl)-3-(4-methylpentyldisulfanyl)propanamide;1-(7-methyl-6-oxooctyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione;1-(12-methyl-11-oxotridecyl)-3-(4-methylpentylsulfanyl)pyrrolidine-2,5-dione
CID 162099726
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983

Frequently Asked Questions

What is the IUPAC name of ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide?
The IUPAC name of ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide (CID 159284642) is ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide.
What is the SMILES notation for ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide?
The canonical SMILES for ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide is CC.CC(CCCCNC(=O)CCCCCSC1CC(=O)N(C)C1=O)CC(=O)CCCCCSC1CC(=O)N(C)C1=O.
What is the InChIKey of ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide?
The InChIKey is KZIWWLNNHDMMDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H47N3O6S2.C2H6/c1-21(18-22(33)13-6-4-10-16-39-23-19-26(35)31(2)28(23)37)12-8-9-15-30-25(34)14-7-5-11-17-40-24-20-27(36)32(3)29(24)38;1-2/h21,23-24H,4-20H2,1-3H3,(H,30,34);1-2H3.
What are the key properties of ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide?
ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide has a molecular weight of 627.91 g/mol, XLogP of 5.00, 21 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-methyl-12-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-7-oxododecyl]hexanamide is sourced from PubChem (CID 159284642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).