N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide

C23H40N2O4S — CID 134331982

IUPACN-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
SMILESCC(C)[C@H](C)C(=O)CCN1C(=O)CC(SCCCCCCNC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C23H40N2O4S/c1-16(2)17(3)18(26)11-13-25-20(27)15-19(21(25)28)30-14-10-8-7-9-12-24-22(29)23(4,5)6/h16-17,19H,7-15H2,1-6H3,(H,24,29)/t17-,19?/m0/s1
InChIKeySEJLHGVBTCIETQ-KKFHFHRHSA-N
MW440.65 g/mol
LogP3.82
Rot. Bonds13

About N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide

N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide (PubChem CID 134331982) has the molecular formula C23H40N2O4S and a molecular weight of 440.65 g/mol. Its IUPAC name is N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
PubChem CID134331982
Molecular FormulaC23H40N2O4S
Molecular Weight440.65 g/mol
Exact Mass440.27
IUPAC NameN-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
SMILESCC(C)[C@H](C)C(=O)CCN1C(=O)CC(SCCCCCCNC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C23H40N2O4S/c1-16(2)17(3)18(26)11-13-25-20(27)15-19(21(25)28)30-14-10-8-7-9-12-24-22(29)23(4,5)6/h16-17,19H,7-15H2,1-6H3,(H,24,29)/t17-,19?/m0/s1
InChIKeySEJLHGVBTCIETQ-KKFHFHRHSA-N
XLogP3.82
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methylbutyl)-3-[3-(7-methyloctylsulfanyl)-2,5-dioxopyrrolidin-1-yl]propanamide
CID 139318601
6-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)-N-pentylhexanamide;molecular hydrogen
CID 144887232
3-[3-(4-iminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]-N-(4-methoxybutyl)propanamide
CID 59567289
N-[2-[3-(4-imino-5-methylhexyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]ethyl]pentanamide
CID 154988251
3-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-dimethylphosphanylethyl)propanamide;ethane
CID 145127902
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
3-[2-[6-[2,5-dioxo-3-[3-oxo-3-(pentylamino)propyl]sulfanylpyrrolidin-1-yl]-4-oxohexoxy]ethoxy]-N-pentylpropanamide
CID 158910983
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
N-(2-tert-butylphosphanylethyl)-6-[3-(3-deuterio-3-oxopropyl)sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
CID 126556143
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
(2,5-dioxopyrrolidin-1-yl) 3-[3-[2-(methylcarbamothioylamino)ethylsulfanyl]-2,5-dioxopyrrolidin-1-yl]propanoate
CID 154664302
2-[2-[6-(1-iodo-2,5-dioxopyrrolidin-3-yl)sulfanylhexylamino]ethylcarbamoylamino]-2-methylpropanamide
CID 88973703

Frequently Asked Questions

What is the IUPAC name of N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide (CID 134331982) is N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide is CC(C)[C@H](C)C(=O)CCN1C(=O)CC(SCCCCCCNC(=O)C(C)(C)C)C1=O.
What is the InChIKey of N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide?
The InChIKey is SEJLHGVBTCIETQ-KKFHFHRHSA-N. The full InChI is InChI=1S/C23H40N2O4S/c1-16(2)17(3)18(26)11-13-25-20(27)15-19(21(25)28)30-14-10-8-7-9-12-24-22(29)23(4,5)6/h16-17,19H,7-15H2,1-6H3,(H,24,29)/t17-,19?/m0/s1.
What are the key properties of N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide?
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide has a molecular weight of 440.65 g/mol, XLogP of 3.82, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 134331982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).