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

C27H48N6O6S — CID 163923493

IUPAC2-[[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
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C27H48N6O6S/c1-26(2,3)20(34)13-18(24(38)31(9)12-11-30(7)8)32(10)23(37)16-40-19-14-22(36)33(25(19)39)15-21(35)28-17-29-27(4,5)6/h18-19,29H,11-17H2,1-10H3,(H,28,35)
InChIKeyGFKOWICEVKVQKL-UHFFFAOYSA-N
MW584.78 g/mol
LogP0.16
Rot. Bonds14

About 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

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 (PubChem CID 163923493) has the molecular formula C27H48N6O6S and a molecular weight of 584.78 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[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
PubChem CID163923493
Molecular FormulaC27H48N6O6S
Molecular Weight584.78 g/mol
Exact Mass584.34
IUPAC Name2-[[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
SMILESCN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O
InChIInChI=1S/C27H48N6O6S/c1-26(2,3)20(34)13-18(24(38)31(9)12-11-30(7)8)32(10)23(37)16-40-19-14-22(36)33(25(19)39)15-21(35)28-17-29-27(4,5)6/h18-19,29H,11-17H2,1-10H3,(H,28,35)
InChIKeyGFKOWICEVKVQKL-UHFFFAOYSA-N
XLogP0.16
TPSA139.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.78
LogP ≤ 50.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 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 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
N-[(tert-butylamino)methyl]-2-[3-[2-[[1-deuterio-6-(methylamino)-1,4-dioxohexan-3-yl]-methylamino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]acetamide
CID 161042799
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-[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
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
2-(2,5-dioxo-3-propan-2-ylpyrrolidin-1-yl)-N-[2-(methylamino)ethyl]acetamide
CID 118201010
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
2-[3-[4-[2,5-dioxo-1-(2-oxobutyl)pyrrolidin-3-yl]sulfanylpentan-2-ylsulfanyl]-2,5-dioxopyrrolidin-1-yl]-N-methylacetamide
CID 157228367
1-(2-methylprop-2-enylsulfanyl)propan-2-one;bis(1-(2-oxopropyl)-3-(2-oxopropylsulfanyl)pyrrolidine-2,5-dione);pentane-2,4-dione
CID 157136777
N-[2-(dimethylamino)ethyl]-5,5-dimethyl-2-[methyl(prop-2-enoyl)amino]-4-oxohexanamide
CID 163637870
3-(3-methylbutylsulfanyl)-1-(3-methyl-2-oxobutyl)pyrrolidine-2,5-dione
CID 170530784

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)CCN(C)C(=O)C(CC(=O)C(C)(C)C)N(C)C(=O)CSC1CC(=O)N(CC(=O)NCNC(C)(C)C)C1=O.
What is the InChIKey of 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?
The InChIKey is GFKOWICEVKVQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H48N6O6S/c1-26(2,3)20(34)13-18(24(38)31(9)12-11-30(7)8)32(10)23(37)16-40-19-14-22(36)33(25(19)39)15-21(35)28-17-29-27(4,5)6/h18-19,29H,11-17H2,1-10H3,(H,28,35).
What are the key properties of 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?
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 has a molecular weight of 584.78 g/mol, XLogP of 0.16, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163923493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).