ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate

C34H32N2O6 — CID 45487039

IUPACethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C34H32N2O6/c1-2-42-34(41)30(21-26-13-15-29(37)16-14-26)35-31(38)17-18-32(39)36-22-27(19-24-9-5-3-6-10-24)33(40)28(23-36)20-25-11-7-4-8-12-25/h3-20,30,37H,2,21-23H2,1H3,(H,35,38)/b18-17-,27-19+,28-20+/t30-/m0/s1
InChIKeySPSVFASLJGWTLZ-XOXDYFJRSA-N
MW564.64 g/mol
LogP4.12
Rot. Bonds9

About ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate

ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate (PubChem CID 45487039) has the molecular formula C34H32N2O6 and a molecular weight of 564.64 g/mol. Its IUPAC name is ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate
PubChem CID45487039
Molecular FormulaC34H32N2O6
Molecular Weight564.64 g/mol
Exact Mass564.23
IUPAC Nameethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate
SMILESCCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C34H32N2O6/c1-2-42-34(41)30(21-26-13-15-29(37)16-14-26)35-31(38)17-18-32(39)36-22-27(19-24-9-5-3-6-10-24)33(40)28(23-36)20-25-11-7-4-8-12-25/h3-20,30,37H,2,21-23H2,1H3,(H,35,38)/b18-17-,27-19+,28-20+/t30-/m0/s1
InChIKeySPSVFASLJGWTLZ-XOXDYFJRSA-N
XLogP4.12
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.64
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The IUPAC name of ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate (CID 45487039) is ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate.
What is the SMILES notation for ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The canonical SMILES for ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate is CCOC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1.
What is the InChIKey of ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate?
The InChIKey is SPSVFASLJGWTLZ-XOXDYFJRSA-N. The full InChI is InChI=1S/C34H32N2O6/c1-2-42-34(41)30(21-26-13-15-29(37)16-14-26)35-31(38)17-18-32(39)36-22-27(19-24-9-5-3-6-10-24)33(40)28(23-36)20-25-11-7-4-8-12-25/h3-20,30,37H,2,21-23H2,1H3,(H,35,38)/b18-17-,27-19+,28-20+/t30-/m0/s1.
What are the key properties of ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate?
ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate has a molecular weight of 564.64 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-3-(4-hydroxyphenyl)propanoate is sourced from PubChem (CID 45487039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).