ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate

C22H41N3O3 — CID 142814146

IUPACethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESC=C(C(NC(=O)C(C)NC)C(C)(C)C)N(C)C(/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C22H41N3O3/c1-12-28-21(27)15(4)13-18(14(2)3)25(11)17(6)19(22(7,8)9)24-20(26)16(5)23-10/h13-14,16,18-19,23H,6,12H2,1-5,7-11H3,(H,24,26)/b15-13+
InChIKeyMXWNMAGPHFOQHM-FYWRMAATSA-N
MW395.59 g/mol
LogP3.10
Rot. Bonds10

About ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 142814146) has the molecular formula C22H41N3O3 and a molecular weight of 395.59 g/mol. Its IUPAC name is ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID142814146
Molecular FormulaC22H41N3O3
Molecular Weight395.59 g/mol
Exact Mass395.31
IUPAC Nameethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESC=C(C(NC(=O)C(C)NC)C(C)(C)C)N(C)C(/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C22H41N3O3/c1-12-28-21(27)15(4)13-18(14(2)3)25(11)17(6)19(22(7,8)9)24-20(26)16(5)23-10/h13-14,16,18-19,23H,6,12H2,1-5,7-11H3,(H,24,26)/b15-13+
InChIKeyMXWNMAGPHFOQHM-FYWRMAATSA-N
XLogP3.10
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.59
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-4-[[2-[[2-cyclopropyl-2-(methylamino)acetyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814186
ethyl (4S)-4-[[(2R)-2-formamido-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 123230146
ethyl (4S)-4-[[3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(4-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90767198
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[2-methyl-2-(methylamino)propanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 58650395
ethyl (4R)-4-[[(2S)-3,3-dimethyl-2-[[(2S)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 90999830
ethyl (4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-phenylbutanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91259700
4-[4-[[1-[(6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl)-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
CID 175009228
4-[(3S)-4-[[(2S)-1-[[(3S)-6-ethoxy-2,5-dimethyl-6-oxohex-4-en-3-yl]-methylamino]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-methyl-3-(methylamino)-4-oxobutan-2-yl]benzoic acid
CID 175011819
ethyl (E,4S)-4-[[(2S)-3,3-dimethyl-2-[[(2R)-3-methyl-2-(methylamino)-3-(3-methylphenyl)butanoyl]amino]butanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10052231
ethyl (E,4S)-4-[[(2S)-2-[[(2R)-3-(4-chlorophenyl)-3-methyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 10414802
ethyl (E)-4-[[2-[[3-methoxy-2-methyl-2-(methylamino)propanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21032052

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate (CID 142814146) is ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate is C=C(C(NC(=O)C(C)NC)C(C)(C)C)N(C)C(/C=C(\C)C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is MXWNMAGPHFOQHM-FYWRMAATSA-N. The full InChI is InChI=1S/C22H41N3O3/c1-12-28-21(27)15(4)13-18(14(2)3)25(11)17(6)19(22(7,8)9)24-20(26)16(5)23-10/h13-14,16,18-19,23H,6,12H2,1-5,7-11H3,(H,24,26)/b15-13+.
What are the key properties of ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 395.59 g/mol, XLogP of 3.10, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[4,4-dimethyl-3-[2-(methylamino)propanoylamino]pent-1-en-2-yl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 142814146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).