6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide

C20H33N3O5S — CID 67989749

IUPAC6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
SMILESCNCCNC(=O)C(CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C20H33N3O5S/c1-14(24)11-16(20(28)22-9-8-21-2)23(3)19(27)7-5-4-6-10-29-18-13-15(25)12-17(18)26/h16,18,21H,4-13H2,1-3H3,(H,22,28)
InChIKeyZEFFTBJACJHGDU-UHFFFAOYSA-N
MW427.57 g/mol
LogP0.72
Rot. Bonds14

About 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide

6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide (PubChem CID 67989749) has the molecular formula C20H33N3O5S and a molecular weight of 427.57 g/mol. Its IUPAC name is 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide.

Molecular Properties

Compound Name6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
PubChem CID67989749
Molecular FormulaC20H33N3O5S
Molecular Weight427.57 g/mol
Exact Mass427.21
IUPAC Name6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
SMILESCNCCNC(=O)C(CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C20H33N3O5S/c1-14(24)11-16(20(28)22-9-8-21-2)23(3)19(27)7-5-4-6-10-29-18-13-15(25)12-17(18)26/h16,18,21H,4-13H2,1-3H3,(H,22,28)
InChIKeyZEFFTBJACJHGDU-UHFFFAOYSA-N
XLogP0.72
TPSA112.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.57
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

6-[2,5-dioxo-1-[tris[3-[6-[methyl-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]amino]-6-oxohexyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]methyl]pyrrolidin-3-yl]sulfanyl-N-methyl-N-[(2S)-1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 160713514
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
CID 118461670
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
CID 147189988
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
N-methyl-N-[1-[3-(methylamino)propylamino]-1,4-dioxopentan-2-yl]heptanamide
CID 171836170
4-[2-(methylamino)ethylamino]-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxobutanoic acid
CID 123487806
N-[2-(methylamino)ethyl]-9-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanyl-4-oxo-2-(2-oxopropyl)nonanamide
CID 162257671
N-butyl-2-[methyl(4-oxopentanoyl)amino]-4-oxopentanamide
CID 159896807
1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
CID 159666001
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042
tert-butyl (3S)-4-[2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethylamino]-3-[methyl(6-methylsulfanylhexanoyl)amino]-4-oxobutanoate
CID 118461632

Frequently Asked Questions

What is the IUPAC name of 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The IUPAC name of 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide (CID 67989749) is 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide.
What is the SMILES notation for 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The canonical SMILES for 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide is CNCCNC(=O)C(CC(C)=O)N(C)C(=O)CCCCCSC1CC(=O)CC1=O.
What is the InChIKey of 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
The InChIKey is ZEFFTBJACJHGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O5S/c1-14(24)11-16(20(28)22-9-8-21-2)23(3)19(27)7-5-4-6-10-29-18-13-15(25)12-17(18)26/h16,18,21H,4-13H2,1-3H3,(H,22,28).
What are the key properties of 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide?
6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide has a molecular weight of 427.57 g/mol, XLogP of 0.72, 14 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide is sourced from PubChem (CID 67989749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).