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

C31H34N2O5 — CID 45487038

IUPACethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C31H34N2O5/c1-4-38-31(37)27(17-22(2)3)32-28(34)15-16-29(35)33-20-25(18-23-11-7-5-8-12-23)30(36)26(21-33)19-24-13-9-6-10-14-24/h5-16,18-19,22,27H,4,17,20-21H2,1-3H3,(H,32,34)/b16-15-,25-18+,26-19+/t27-/m0/s1
InChIKeyRYFIKYCKDXWSFV-KIMYWWIWSA-N
MW514.62 g/mol
LogP4.22
Rot. Bonds9

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

ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate (PubChem CID 45487038) has the molecular formula C31H34N2O5 and a molecular weight of 514.62 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]-4-methylpentanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
PubChem CID45487038
Molecular FormulaC31H34N2O5
Molecular Weight514.62 g/mol
Exact Mass514.25
IUPAC Nameethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)/C=C\C(=O)N1C/C(=C\c2ccccc2)C(=O)/C(=C/c2ccccc2)C1
InChIInChI=1S/C31H34N2O5/c1-4-38-31(37)27(17-22(2)3)32-28(34)15-16-29(35)33-20-25(18-23-11-7-5-8-12-23)30(36)26(21-33)19-24-13-9-6-10-14-24/h5-16,18-19,22,27H,4,17,20-21H2,1-3H3,(H,32,34)/b16-15-,25-18+,26-19+/t27-/m0/s1
InChIKeyRYFIKYCKDXWSFV-KIMYWWIWSA-N
XLogP4.22
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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]-4-methylpentanoate?
The IUPAC name of ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate (CID 45487038) is ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate.
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]-4-methylpentanoate?
The canonical SMILES for ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate is CCOC(=O)[C@H](CC(C)C)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]-4-methylpentanoate?
The InChIKey is RYFIKYCKDXWSFV-KIMYWWIWSA-N. The full InChI is InChI=1S/C31H34N2O5/c1-4-38-31(37)27(17-22(2)3)32-28(34)15-16-29(35)33-20-25(18-23-11-7-5-8-12-23)30(36)26(21-33)19-24-13-9-6-10-14-24/h5-16,18-19,22,27H,4,17,20-21H2,1-3H3,(H,32,34)/b16-15-,25-18+,26-19+/t27-/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]-4-methylpentanoate?
ethyl (2S)-2-[[(Z)-4-[(3E,5E)-3,5-dibenzylidene-4-oxopiperidin-1-yl]-4-oxobut-2-enoyl]amino]-4-methylpentanoate has a molecular weight of 514.62 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 5 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]-4-methylpentanoate is sourced from PubChem (CID 45487038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).