3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate

C26H29N3O5 — CID 4947945

IUPAC3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H29N3O5/c1-19(30)28-22(17-21-11-6-3-7-12-21)26(33)29-15-14-27-25(32)23(29)18-24(31)34-16-8-13-20-9-4-2-5-10-20/h2-7,9-12,17,23H,8,13-16,18H2,1H3,(H,27,32)(H,28,30)
InChIKeySGWJZBCZLLXXRM-UHFFFAOYSA-N
MW463.53 g/mol
LogP2.06
Rot. Bonds9

About 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate

3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate (PubChem CID 4947945) has the molecular formula C26H29N3O5 and a molecular weight of 463.53 g/mol. Its IUPAC name is 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate.

Molecular Properties

Compound Name3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate
PubChem CID4947945
Molecular FormulaC26H29N3O5
Molecular Weight463.53 g/mol
Exact Mass463.21
IUPAC Name3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate
SMILESCC(=O)NC(=Cc1ccccc1)C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1
InChIInChI=1S/C26H29N3O5/c1-19(30)28-22(17-21-11-6-3-7-12-21)26(33)29-15-14-27-25(32)23(29)18-24(31)34-16-8-13-20-9-4-2-5-10-20/h2-7,9-12,17,23H,8,13-16,18H2,1H3,(H,27,32)(H,28,30)
InChIKeySGWJZBCZLLXXRM-UHFFFAOYSA-N
XLogP2.06
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-oxo-3-[3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazin-1-yl]propanoate
CID 43886925
3-phenylpropyl 2-[(2R)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083201
tert-butyl (2S)-3-oxo-2-[2-oxo-2-(3-phenylpropoxy)ethyl]piperazine-1-carboxylate
CID 7425634
propyl 2-[1-[2-acetamido-3-(3-nitrophenyl)prop-2-enoyl]-3-oxopiperazin-2-yl]acetate
CID 4926296
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
3-phenylpropyl 2-[1-[(2-methoxybenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933920
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
CID 4923424
benzyl 2-[1-(acetylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4927877
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
2-phenylethyl 2-[(2S)-1-(2-bromoacetyl)-3-oxopiperazin-2-yl]acetate
CID 93083206
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate?
The IUPAC name of 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate (CID 4947945) is 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate.
What is the SMILES notation for 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate?
The canonical SMILES for 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate is CC(=O)NC(=Cc1ccccc1)C(=O)N1CCNC(=O)C1CC(=O)OCCCc1ccccc1.
What is the InChIKey of 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate?
The InChIKey is SGWJZBCZLLXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O5/c1-19(30)28-22(17-21-11-6-3-7-12-21)26(33)29-15-14-27-25(32)23(29)18-24(31)34-16-8-13-20-9-4-2-5-10-20/h2-7,9-12,17,23H,8,13-16,18H2,1H3,(H,27,32)(H,28,30).
What are the key properties of 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate?
3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate has a molecular weight of 463.53 g/mol, XLogP of 2.06, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 2-[1-(2-acetamido-3-phenylprop-2-enoyl)-3-oxopiperazin-2-yl]acetate is sourced from PubChem (CID 4947945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).