(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide

C22H38N4O5S — CID 118461670

IUPAC(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
SMILESCNC(=O)C[C@@H](C(=O)NCCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C22H38N4O5S/c1-23-20(29)15-17(22(31)24-10-8-11-25(2)3)26(4)21(30)9-6-5-7-12-32-19-14-16(27)13-18(19)28/h17,19H,5-15H2,1-4H3,(H,23,29)(H,24,31)/t17-,19?/m0/s1
InChIKeyAOZZUYRQHULIPZ-KKFHFHRHSA-N
MW470.64 g/mol
LogP0.61
Rot. Bonds15

About (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide

(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide (PubChem CID 118461670) has the molecular formula C22H38N4O5S and a molecular weight of 470.64 g/mol. Its IUPAC name is (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide.

Molecular Properties

Compound Name(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
PubChem CID118461670
Molecular FormulaC22H38N4O5S
Molecular Weight470.64 g/mol
Exact Mass470.26
IUPAC Name(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide
SMILESCNC(=O)C[C@@H](C(=O)NCCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)CC1=O
InChIInChI=1S/C22H38N4O5S/c1-23-20(29)15-17(22(31)24-10-8-11-25(2)3)26(4)21(30)9-6-5-7-12-32-19-14-16(27)13-18(19)28/h17,19H,5-15H2,1-4H3,(H,23,29)(H,24,31)/t17-,19?/m0/s1
InChIKeyAOZZUYRQHULIPZ-KKFHFHRHSA-N
XLogP0.61
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.64
LogP ≤ 50.61
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-(2,4-dioxocyclopentyl)sulfanyl-N-methyl-N-[1-[2-(methylamino)ethylamino]-1,4-dioxopentan-2-yl]hexanamide
CID 67989749
N-[1-[2-(dimethylamino)ethylamino]-1,4-dioxopentan-2-yl]-6-(2,5-dioxopyrrolidin-3-yl)sulfanyl-N-methylhexanamide
CID 147189988
N-[1-(2-aminoethylamino)-1,4-dioxopentan-2-yl]-N-methyl-6-(1-methyl-2,5-dioxopyrrolidin-3-yl)sulfanylhexanamide;ethane
CID 145348726
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
1-[9-(2,4-dioxocyclopentyl)sulfanylnonyl]-3-[(2R)-3-oxopentan-2-yl]urea
CID 159666001
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-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
(3S)-N-methyl-7-(methylamino)-3-[methyl(6-sulfanylhexanoyl)amino]-4-oxoheptanamide
CID 158653992
2-[7-[1-[5-[(tert-butylamino)methylamino]-5-oxopentyl]-2,5-dioxopyrrolidin-3-yl]sulfanylheptanoyl-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 159109336
N-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
CID 159118750
2-[butanoyl(methyl)amino]-N-[2-(dimethylamino)ethyl]-4-oxopentanamide;ethane
CID 145117042

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide?
The IUPAC name of (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide (CID 118461670) is (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide.
What is the SMILES notation for (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide?
The canonical SMILES for (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide is CNC(=O)C[C@@H](C(=O)NCCCN(C)C)N(C)C(=O)CCCCCSC1CC(=O)CC1=O.
What is the InChIKey of (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide?
The InChIKey is AOZZUYRQHULIPZ-KKFHFHRHSA-N. The full InChI is InChI=1S/C22H38N4O5S/c1-23-20(29)15-17(22(31)24-10-8-11-25(2)3)26(4)21(30)9-6-5-7-12-32-19-14-16(27)13-18(19)28/h17,19H,5-15H2,1-4H3,(H,23,29)(H,24,31)/t17-,19?/m0/s1.
What are the key properties of (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide?
(2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide has a molecular weight of 470.64 g/mol, XLogP of 0.61, 15 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(dimethylamino)propyl]-2-[6-(2,4-dioxocyclopentyl)sulfanylhexanoyl-methylamino]-N'-methylbutanediamide is sourced from PubChem (CID 118461670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).