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

C32H56N4O6S — CID 159118750

IUPACN-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C32H56N4O6S/c1-31(2,3)25(37)15-14-17-36-28(40)22-24(30(36)42)43-20-13-11-12-16-27(39)35(10)23(21-26(38)32(4,5)6)29(41)34(9)19-18-33(7)8/h23-24H,11-22H2,1-10H3
InChIKeyVOMWVIYZIDBEBS-UHFFFAOYSA-N
MW624.89 g/mol
LogP3.66
Rot. Bonds18

About 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

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 (PubChem CID 159118750) has the molecular formula C32H56N4O6S and a molecular weight of 624.89 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
PubChem CID159118750
Molecular FormulaC32H56N4O6S
Molecular Weight624.89 g/mol
Exact Mass624.39
IUPAC NameN-[2-(dimethylamino)ethyl]-2-[6-[1-(5,5-dimethyl-4-oxohexyl)-2,5-dioxopyrrolidin-3-yl]sulfanylhexanoyl-methylamino]-N,5,5-trimethyl-4-oxohexanamide
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O
InChIInChI=1S/C32H56N4O6S/c1-31(2,3)25(37)15-14-17-36-28(40)22-24(30(36)42)43-20-13-11-12-16-27(39)35(10)23(21-26(38)32(4,5)6)29(41)34(9)19-18-33(7)8/h23-24H,11-22H2,1-10H3
InChIKeyVOMWVIYZIDBEBS-UHFFFAOYSA-N
XLogP3.66
TPSA115.38 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.89
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
2-[[2-[1-[2-[(tert-butylamino)methylamino]-2-oxoethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylacetyl]-methylamino]-N-[2-(dimethylamino)ethyl]-N,5,5-trimethyl-4-oxohexanamide
CID 163923493
2-[6-(2,5-dioxo-1-propan-2-ylpyrrolidin-3-yl)sulfanylhexanoyl-methylamino]-5,5-dimethyl-N-[2-(methylamino)ethyl]-4-oxohexanamide
CID 137392219
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
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-(6,6-dimethyl-5-oxoheptyl)-3-propan-2-ylpyrrolidine-2,5-dione
CID 146228600
4-(2,5-dioxo-3-propylsulfanylpyrrolidin-1-yl)butanoic acid
CID 137398423
6-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)-N-[2-[2,2-dimethylpropanoyl(methyl)amino]ethyl]-N-methylhexanamide
CID 176877362
N-(1-amino-3-methyl-1-oxobutan-2-yl)-6-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-methylhexanamide
CID 143795455
(2S)-2-[3-[1-(2-hydroxyethyl)-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoic acid
CID 143663749
N-[6-[1-[(4S)-4,5-dimethyl-3-oxohexyl]-2,5-dioxopyrrolidin-3-yl]sulfanylhexyl]-2,2-dimethylpropanamide
CID 134331982

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CCCCCSC1CC(=O)N(CCCC(=O)C(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is VOMWVIYZIDBEBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56N4O6S/c1-31(2,3)25(37)15-14-17-36-28(40)22-24(30(36)42)43-20-13-11-12-16-27(39)35(10)23(21-26(38)32(4,5)6)29(41)34(9)19-18-33(7)8/h23-24H,11-22H2,1-10H3.
What are the key properties of 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?
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 has a molecular weight of 624.89 g/mol, XLogP of 3.66, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159118750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).