ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate

C23H44N2O3 — CID 91052733

IUPACethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate
SMILESC=CC(C)(CC)CC(C)(CC)C(NC(=O)C(CC)NC)C(C)CC(=O)OCC
InChIInChI=1S/C23H44N2O3/c1-10-18(24-9)21(27)25-20(17(6)15-19(26)28-14-5)23(8,13-4)16-22(7,11-2)12-3/h11,17-18,20,24H,2,10,12-16H2,1,3-9H3,(H,25,27)
InChIKeyJENROROMLLJEKL-UHFFFAOYSA-N
MW396.62 g/mol
LogP4.47
Rot. Bonds14

About ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate

ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate (PubChem CID 91052733) has the molecular formula C23H44N2O3 and a molecular weight of 396.62 g/mol. Its IUPAC name is ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate.

Molecular Properties

Compound Nameethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate
PubChem CID91052733
Molecular FormulaC23H44N2O3
Molecular Weight396.62 g/mol
Exact Mass396.34
IUPAC Nameethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate
SMILESC=CC(C)(CC)CC(C)(CC)C(NC(=O)C(CC)NC)C(C)CC(=O)OCC
InChIInChI=1S/C23H44N2O3/c1-10-18(24-9)21(27)25-20(17(6)15-19(26)28-14-5)23(8,13-4)16-22(7,11-2)12-3/h11,17-18,20,24H,2,10,12-16H2,1,3-9H3,(H,25,27)
InChIKeyJENROROMLLJEKL-UHFFFAOYSA-N
XLogP4.47
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.62
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate with MolForge

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Related Compounds

Ethyl 2-[1-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexyl]acetate
CID 11266967
2-[1-(1-Cyclopropylcarbamoyl-2,2-dimethyl-propylcarbamoyl)-3-methyl-butyl]-pent-4-enoic acid-tert-butyl ester
CID 19083200
Ethyl 7-ethyl-3,5,5,7,8-pentamethyl-4-[2-(methylamino)propanoylamino]non-8-enoate
CID 91127346
Ethyl 2-[1-[[(2-amino-4-methylpentanoyl)amino]methyl]cyclohexyl]acetate
CID 154070468
[10-[[2-[Methyl(propan-2-yl)amino]acetyl]amino]-17-(1-oxo-4-pentylnon-1-en-2-yl)oxyheptadecyl] 3-pentyloctanoate
CID 156639808
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-pyrrolidin-1-ylacetyl)amino]henicosanedioate
CID 166667769
1-O-(3-butylhepta-4,5,6-trienyl) 21-O-(3-methylheptyl) 11-[(2-piperidin-1-ylacetyl)amino]henicosanedioate
CID 166667770
[11-[[2-[Ethyl(methyl)amino]acetyl]amino]-21-(3-methylheptanoyloxy)henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667849
1-O-(3-methyloctyl) 21-O-(3-pentylocta-4,5,6,7-tetraenyl) 11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosanedioate
CID 166667880
[11-[[2-[Ethyl(methyl)amino]acetyl]amino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667914
[11-[4-(Dimethylamino)butanoylamino]-21-(3-methyloctanoyloxy)henicosyl] 3-pentylocta-4,5,6,7-tetraenoate
CID 166667917
[21-(3-Methylheptanoyloxy)-11-[[2-[methyl(propan-2-yl)amino]acetyl]amino]henicosyl] 3-butylhepta-4,5,6-trienoate
CID 166667956

Frequently Asked Questions

What is the IUPAC name of ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate?
The IUPAC name of ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate (CID 91052733) is ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate.
What is the SMILES notation for ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate?
The canonical SMILES for ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate is C=CC(C)(CC)CC(C)(CC)C(NC(=O)C(CC)NC)C(C)CC(=O)OCC.
What is the InChIKey of ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate?
The InChIKey is JENROROMLLJEKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H44N2O3/c1-10-18(24-9)21(27)25-20(17(6)15-19(26)28-14-5)23(8,13-4)16-22(7,11-2)12-3/h11,17-18,20,24H,2,10,12-16H2,1,3-9H3,(H,25,27).
What are the key properties of ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate?
ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate has a molecular weight of 396.62 g/mol, XLogP of 4.47, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,7-diethyl-3,5,7-trimethyl-4-[2-(methylamino)butanoylamino]non-8-enoate is sourced from PubChem (CID 91052733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).