ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

C26H49N3O4 — CID 21031967

IUPACethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCNC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C26H49N3O4/c1-11-15-27-26(12-2,13-3)25(32)28-21(16-18(5)6)23(30)29(10)22(19(7)8)17-20(9)24(31)33-14-4/h17-19,21-22,27H,11-16H2,1-10H3,(H,28,32)/b20-17+
InChIKeyJWZQMXMQLXKNAM-LVZFUZTISA-N
MW467.70 g/mol
LogP4.07
Rot. Bonds15

About ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate

ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (PubChem CID 21031967) has the molecular formula C26H49N3O4 and a molecular weight of 467.70 g/mol. Its IUPAC name is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
PubChem CID21031967
Molecular FormulaC26H49N3O4
Molecular Weight467.70 g/mol
Exact Mass467.37
IUPAC Nameethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
SMILESCCCNC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C
InChIInChI=1S/C26H49N3O4/c1-11-15-27-26(12-2,13-3)25(32)28-21(16-18(5)6)23(30)29(10)22(19(7)8)17-20(9)24(31)33-14-4/h17-19,21-22,27H,11-16H2,1-10H3,(H,28,32)/b20-17+
InChIKeyJWZQMXMQLXKNAM-LVZFUZTISA-N
XLogP4.07
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.70
LogP ≤ 54.07
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-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate with MolForge

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Related Compounds

ethyl (E)-4-[[(2S)-2-[(2,2-diethyl-4-methylpentanoyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 159983853
ethyl (4S)-4-[[(2S)-2-cyclopentyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91118565
(E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid;ethyl (E,4S)-4-[[2-[[2-ethyl-2-(pentan-3-ylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142814059
ethyl (E)-4-[[2-[[2-ethyl-2-(methylamino)butanoyl]amino]-3,3-dimethylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 21031938
(4S)-4-[[(2S,3S)-2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91447782
ethyl (E,4S)-4-[[2-[[2-(butan-2-ylamino)-2-ethylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 142813439
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-3-methylbutanoyl]-methylamino]-2-methylbut-2-enoate;2-methylpropane
CID 142813978
ethyl (4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propan-2-ylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91365640
ethyl (4S)-4-[[(2S)-2-[(1-butan-2-ylpiperidine-2-carbonyl)amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate
CID 91043529
ethyl (E)-4-[[3-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylhex-1-en-2-yl]-methylamino]-2-methylbut-2-enoate
CID 143024223
ethyl (E)-4-[(2-amino-3,3-dimethylbutanoyl)-methylamino]-2,5-dimethylhex-2-enoate
CID 21031981
(4S)-4-[[(2S)-2-cyclohexyl-2-[[2-ethyl-2-(propylamino)butanoyl]amino]acetyl]-methylamino]-2,5-dimethylhex-2-enoic acid
CID 91159029

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The IUPAC name of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate (CID 21031967) is ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate.
What is the SMILES notation for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The canonical SMILES for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is CCCNC(CC)(CC)C(=O)NC(CC(C)C)C(=O)N(C)C(/C=C(\C)C(=O)OCC)C(C)C.
What is the InChIKey of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
The InChIKey is JWZQMXMQLXKNAM-LVZFUZTISA-N. The full InChI is InChI=1S/C26H49N3O4/c1-11-15-27-26(12-2,13-3)25(32)28-21(16-18(5)6)23(30)29(10)22(19(7)8)17-20(9)24(31)33-14-4/h17-19,21-22,27H,11-16H2,1-10H3,(H,28,32)/b20-17+.
What are the key properties of ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate?
ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate has a molecular weight of 467.70 g/mol, XLogP of 4.07, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-[[2-[[2-ethyl-2-(propylamino)butanoyl]amino]-4-methylpentanoyl]-methylamino]-2,5-dimethylhex-2-enoate is sourced from PubChem (CID 21031967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).