2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate

C20H36N4O7 — CID 118934885

IUPAC2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate
SMILESCOCCNC(=O)C(=O)NCCC(C)(C)CC(C)CNC(=O)C(=O)NCCOC(C)=O
InChIInChI=1S/C20H36N4O7/c1-14(13-24-19(29)18(28)23-9-11-31-15(2)25)12-20(3,4)6-7-21-16(26)17(27)22-8-10-30-5/h14H,6-13H2,1-5H3,(H,21,26)(H,22,27)(H,23,28)(H,24,29)
InChIKeyCYLUPLYUIAIGSC-UHFFFAOYSA-N
MW444.53 g/mol
LogP-0.90
Rot. Bonds13

About 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate

2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate (PubChem CID 118934885) has the molecular formula C20H36N4O7 and a molecular weight of 444.53 g/mol. Its IUPAC name is 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate.

Molecular Properties

Compound Name2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate
PubChem CID118934885
Molecular FormulaC20H36N4O7
Molecular Weight444.53 g/mol
Exact Mass444.26
IUPAC Name2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate
SMILESCOCCNC(=O)C(=O)NCCC(C)(C)CC(C)CNC(=O)C(=O)NCCOC(C)=O
InChIInChI=1S/C20H36N4O7/c1-14(13-24-19(29)18(28)23-9-11-31-15(2)25)12-20(3,4)6-7-21-16(26)17(27)22-8-10-30-5/h14H,6-13H2,1-5H3,(H,21,26)(H,22,27)(H,23,28)(H,24,29)
InChIKeyCYLUPLYUIAIGSC-UHFFFAOYSA-N
XLogP-0.90
TPSA151.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 5-0.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate?
The IUPAC name of 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate (CID 118934885) is 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate.
What is the SMILES notation for 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate?
The canonical SMILES for 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate is COCCNC(=O)C(=O)NCCC(C)(C)CC(C)CNC(=O)C(=O)NCCOC(C)=O.
What is the InChIKey of 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate?
The InChIKey is CYLUPLYUIAIGSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O7/c1-14(13-24-19(29)18(28)23-9-11-31-15(2)25)12-20(3,4)6-7-21-16(26)17(27)22-8-10-30-5/h14H,6-13H2,1-5H3,(H,21,26)(H,22,27)(H,23,28)(H,24,29).
What are the key properties of 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate?
2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate has a molecular weight of 444.53 g/mol, XLogP of -0.90, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[6-[[2-(2-methoxyethylamino)-2-oxoacetyl]amino]-2,4,4-trimethylhexyl]amino]-2-oxoacetyl]amino]ethyl acetate is sourced from PubChem (CID 118934885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).