ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate

C24H33N3O6 — CID 59141364

IUPACethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(=O)CNC(=O)CCCCCNC(C)=O)cc1)=C/CO
InChIInChI=1S/C24H33N3O6/c1-3-33-24(32)20(14-16-28)11-8-19-9-12-21(13-10-19)27-23(31)17-26-22(30)7-5-4-6-15-25-18(2)29/h8-14,28H,3-7,15-17H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b11-8+,20-14+
InChIKeyGOARJEOLEFRABE-BTXLNPSKSA-N
MW459.54 g/mol
LogP1.93
Rot. Bonds14

About ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate

ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate (PubChem CID 59141364) has the molecular formula C24H33N3O6 and a molecular weight of 459.54 g/mol. Its IUPAC name is ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate
PubChem CID59141364
Molecular FormulaC24H33N3O6
Molecular Weight459.54 g/mol
Exact Mass459.24
IUPAC Nameethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate
SMILESCCOC(=O)C(/C=C/c1ccc(NC(=O)CNC(=O)CCCCCNC(C)=O)cc1)=C/CO
InChIInChI=1S/C24H33N3O6/c1-3-33-24(32)20(14-16-28)11-8-19-9-12-21(13-10-19)27-23(31)17-26-22(30)7-5-4-6-15-25-18(2)29/h8-14,28H,3-7,15-17H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b11-8+,20-14+
InChIKeyGOARJEOLEFRABE-BTXLNPSKSA-N
XLogP1.93
TPSA133.83 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.54
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-hydroxy-2-[2-[4-[6-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]hexanoylamino]phenyl]ethenyl]but-2-enoate
CID 72527251
ethyl (E)-2-[(E)-2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
CID 59141369
ethyl 2-[2-[4-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]phenyl]ethenyl]-4-hydroxybut-2-enoate
CID 90747731
6-acetamido-N-[[4-(butanoylamino)phenyl]methyl]hexanamide
CID 87018702
N-[4-[(1E,3Z)-5-hydroxy-3-methylpenta-1,3-dienyl]phenyl]acetamide
CID 143732890
N-[2-(4-hydroxyanilino)-2-oxoethyl]heptanamide
CID 22082464
11-(2-methylprop-2-enoylamino)-N-[4-[(E)-3-phenylprop-2-enoyl]phenyl]undecanamide
CID 102065939
N-[2-(4-methoxyanilino)-2-oxoethyl]nonanamide
CID 5172800
ethyl 3-[4-(octadec-9-enylamino)phenyl]prop-2-enoate
CID 57184227
ethyl (E)-3-[4-[[4-(5-methylthiophen-2-yl)-4-oxobutanoyl]amino]phenyl]prop-2-enoate
CID 27902597
ethyl (E)-3-[4-[[2-[(5-methylthiophene-2-carbonyl)amino]acetyl]amino]phenyl]prop-2-enoate
CID 35893702
3-[4-(decanoylamino)phenyl]prop-2-enoic acid
CID 70242495

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The IUPAC name of ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate (CID 59141364) is ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate.
What is the SMILES notation for ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The canonical SMILES for ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate is CCOC(=O)C(/C=C/c1ccc(NC(=O)CNC(=O)CCCCCNC(C)=O)cc1)=C/CO.
What is the InChIKey of ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
The InChIKey is GOARJEOLEFRABE-BTXLNPSKSA-N. The full InChI is InChI=1S/C24H33N3O6/c1-3-33-24(32)20(14-16-28)11-8-19-9-12-21(13-10-19)27-23(31)17-26-22(30)7-5-4-6-15-25-18(2)29/h8-14,28H,3-7,15-17H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)/b11-8+,20-14+.
What are the key properties of ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate?
ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate has a molecular weight of 459.54 g/mol, XLogP of 1.93, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-[(E)-2-[4-[[2-(6-acetamidohexanoylamino)acetyl]amino]phenyl]ethenyl]-4-hydroxybut-2-enoate is sourced from PubChem (CID 59141364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).