benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane

C28H45N3O3 — CID 142263872

IUPACbenzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane
SMILESC=C/C(=C\C=C(/CC)N1CCC(N)CC1)C(=O)NCCC(=O)OCc1ccccc1.CC.CC
InChIInChI=1S/C24H33N3O3.2C2H6/c1-3-20(10-11-22(4-2)27-16-13-21(25)14-17-27)24(29)26-15-12-23(28)30-18-19-8-6-5-7-9-19;2*1-2/h3,5-11,21H,1,4,12-18,25H2,2H3,(H,26,29);2*1-2H3/b20-10+,22-11+;;
InChIKeySLKRLXDQYCMXIK-IMQQDABHSA-N
MW471.69 g/mol
LogP5.12
Rot. Bonds10

About benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane

benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane (PubChem CID 142263872) has the molecular formula C28H45N3O3 and a molecular weight of 471.69 g/mol. Its IUPAC name is benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane.

Molecular Properties

Compound Namebenzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane
PubChem CID142263872
Molecular FormulaC28H45N3O3
Molecular Weight471.69 g/mol
Exact Mass471.35
IUPAC Namebenzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane
SMILESC=C/C(=C\C=C(/CC)N1CCC(N)CC1)C(=O)NCCC(=O)OCc1ccccc1.CC.CC
InChIInChI=1S/C24H33N3O3.2C2H6/c1-3-20(10-11-22(4-2)27-16-13-21(25)14-17-27)24(29)26-15-12-23(28)30-18-19-8-6-5-7-9-19;2*1-2/h3,5-11,21H,1,4,12-18,25H2,2H3,(H,26,29);2*1-2H3/b20-10+,22-11+;;
InChIKeySLKRLXDQYCMXIK-IMQQDABHSA-N
XLogP5.12
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.69
LogP ≤ 55.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane?
The IUPAC name of benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane (CID 142263872) is benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane.
What is the SMILES notation for benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane?
The canonical SMILES for benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane is C=C/C(=C\C=C(/CC)N1CCC(N)CC1)C(=O)NCCC(=O)OCc1ccccc1.CC.CC.
What is the InChIKey of benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane?
The InChIKey is SLKRLXDQYCMXIK-IMQQDABHSA-N. The full InChI is InChI=1S/C24H33N3O3.2C2H6/c1-3-20(10-11-22(4-2)27-16-13-21(25)14-17-27)24(29)26-15-12-23(28)30-18-19-8-6-5-7-9-19;2*1-2/h3,5-11,21H,1,4,12-18,25H2,2H3,(H,26,29);2*1-2H3/b20-10+,22-11+;;.
What are the key properties of benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane?
benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane has a molecular weight of 471.69 g/mol, XLogP of 5.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[(2E,4E)-5-(4-aminopiperidin-1-yl)-2-ethenylhepta-2,4-dienoyl]amino]propanoate;ethane is sourced from PubChem (CID 142263872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).