tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide

C38H65F3N6O8 — CID 143354612

IUPACtert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide
SMILESC=C/C=C\C=C/CCC(=O)CNC.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCC(F)(F)F)C(=O)C=O.CNCC(=O)NC
InChIInChI=1S/C21H32F3N3O6.C11H17NO.C4H10N2O.C2H6/c1-12(2)16(26-19(32)33-20(3,4)5)18(31)27-10-6-7-14(27)17(30)25-13(15(29)11-28)8-9-21(22,23)24;1-3-4-5-6-7-8-9-11(13)10-12-2;1-5-3-4(7)6-2;1-2/h11-14,16H,6-10H2,1-5H3,(H,25,30)(H,26,32);3-7,12H,1,8-10H2,2H3;5H,3H2,1-2H3,(H,6,7);1-2H3/b;5-4-,7-6-;;
InChIKeyXOSFHUGYMCIRGW-PDEREAGMSA-N
MW790.97 g/mol
LogP3.95
Rot. Bonds18

About tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide

tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide (PubChem CID 143354612) has the molecular formula C38H65F3N6O8 and a molecular weight of 790.97 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide
PubChem CID143354612
Molecular FormulaC38H65F3N6O8
Molecular Weight790.97 g/mol
Exact Mass790.48
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide
SMILESC=C/C=C\C=C/CCC(=O)CNC.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCC(F)(F)F)C(=O)C=O.CNCC(=O)NC
InChIInChI=1S/C21H32F3N3O6.C11H17NO.C4H10N2O.C2H6/c1-12(2)16(26-19(32)33-20(3,4)5)18(31)27-10-6-7-14(27)17(30)25-13(15(29)11-28)8-9-21(22,23)24;1-3-4-5-6-7-8-9-11(13)10-12-2;1-5-3-4(7)6-2;1-2/h11-14,16H,6-10H2,1-5H3,(H,25,30)(H,26,32);3-7,12H,1,8-10H2,2H3;5H,3H2,1-2H3,(H,6,7);1-2H3/b;5-4-,7-6-;;
InChIKeyXOSFHUGYMCIRGW-PDEREAGMSA-N
XLogP3.95
TPSA192.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms55
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500790.97
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide (CID 143354612) is tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide is C=C/C=C\C=C/CCC(=O)CNC.CC.CC(C)C(NC(=O)OC(C)(C)C)C(=O)N1CCCC1C(=O)NC(CCC(F)(F)F)C(=O)C=O.CNCC(=O)NC.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide?
The InChIKey is XOSFHUGYMCIRGW-PDEREAGMSA-N. The full InChI is InChI=1S/C21H32F3N3O6.C11H17NO.C4H10N2O.C2H6/c1-12(2)16(26-19(32)33-20(3,4)5)18(31)27-10-6-7-14(27)17(30)25-13(15(29)11-28)8-9-21(22,23)24;1-3-4-5-6-7-8-9-11(13)10-12-2;1-5-3-4(7)6-2;1-2/h11-14,16H,6-10H2,1-5H3,(H,25,30)(H,26,32);3-7,12H,1,8-10H2,2H3;5H,3H2,1-2H3,(H,6,7);1-2H3/b;5-4-,7-6-;;.
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide?
tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide has a molecular weight of 790.97 g/mol, XLogP of 3.95, 18 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[2-[(6,6,6-trifluoro-1,2-dioxohexan-3-yl)carbamoyl]pyrrolidin-1-yl]butan-2-yl]carbamate;ethane;(5Z,7Z)-1-(methylamino)deca-5,7,9-trien-2-one;N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 143354612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).