6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane

C29H50N4O6S2 — CID 145348707

IUPAC6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
SMILESCC.CCC(CCCCNC(=O)CCCCCSC1CC(=O)NC1=O)NC(=O)CCCCCSC1CC(=O)NC1=O
InChIInChI=1S/C27H44N4O6S2.C2H6/c1-2-19(29-23(33)13-6-4-10-16-39-21-18-25(35)31-27(21)37)11-7-8-14-28-22(32)12-5-3-9-15-38-20-17-24(34)30-26(20)36;1-2/h19-21H,2-18H2,1H3,(H,28,32)(H,29,33)(H,30,34,36)(H,31,35,37);1-2H3
InChIKeyOUYVQPZKSFUDAK-UHFFFAOYSA-N
MW614.88 g/mol
LogP3.61
Rot. Bonds21

About 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane

6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane (PubChem CID 145348707) has the molecular formula C29H50N4O6S2 and a molecular weight of 614.88 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane.

Molecular Properties

Compound Name6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
PubChem CID145348707
Molecular FormulaC29H50N4O6S2
Molecular Weight614.88 g/mol
Exact Mass614.32
IUPAC Name6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane
SMILESCC.CCC(CCCCNC(=O)CCCCCSC1CC(=O)NC1=O)NC(=O)CCCCCSC1CC(=O)NC1=O
InChIInChI=1S/C27H44N4O6S2.C2H6/c1-2-19(29-23(33)13-6-4-10-16-39-21-18-25(35)31-27(21)37)11-7-8-14-28-22(32)12-5-3-9-15-38-20-17-24(34)30-26(20)36;1-2/h19-21H,2-18H2,1H3,(H,28,32)(H,29,33)(H,30,34,36)(H,31,35,37);1-2H3
InChIKeyOUYVQPZKSFUDAK-UHFFFAOYSA-N
XLogP3.61
TPSA150.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.88
LogP ≤ 53.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane with MolForge

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Related Compounds

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
2-(2-hydroxy-1-methoxyethoxy)butyl 5-[2-(2,5-dioxopyrrolidin-3-yl)sulfanylethylamino]-5-oxopentanoate
CID 118680761
2-amino-N-[(6R)-6-[(2-aminoacetyl)amino]octyl]acetamide
CID 160835672
ethane;N-heptylhexadecanamide
CID 142440540
N-pentan-3-yldocosanamide
CID 123339332
ethane;N-octylhexanamide
CID 177149935
6-formamido-N-pentan-3-ylhexanamide
CID 177031400
N-butyl-7-methyloctanamide
CID 154028337
ethane;N-pentyl-6-(propanoylamino)hexanamide
CID 166555695
N-(16-hydroxyoctadecyl)decanamide
CID 90886549
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
N-hexyl-6-methylheptanamide
CID 141197249

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane?
The IUPAC name of 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane (CID 145348707) is 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane.
What is the SMILES notation for 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane?
The canonical SMILES for 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane is CC.CCC(CCCCNC(=O)CCCCCSC1CC(=O)NC1=O)NC(=O)CCCCCSC1CC(=O)NC1=O.
What is the InChIKey of 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane?
The InChIKey is OUYVQPZKSFUDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N4O6S2.C2H6/c1-2-19(29-23(33)13-6-4-10-16-39-21-18-25(35)31-27(21)37)11-7-8-14-28-22(32)12-5-3-9-15-38-20-17-24(34)30-26(20)36;1-2/h19-21H,2-18H2,1H3,(H,28,32)(H,29,33)(H,30,34,36)(H,31,35,37);1-2H3.
What are the key properties of 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane?
6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane has a molecular weight of 614.88 g/mol, XLogP of 3.61, 21 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-[5-[6-(2,5-dioxopyrrolidin-3-yl)sulfanylhexanoylamino]heptyl]hexanamide;ethane is sourced from PubChem (CID 145348707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).