3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate

C29H35N3O7S — CID 4923424

IUPAC3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C29H35N3O7S/c33-25(14-7-15-26(34)38-18-8-11-22-9-3-1-4-10-22)31-29(40)32-17-16-30-28(36)24(32)21-27(35)39-20-19-37-23-12-5-2-6-13-23/h1-6,9-10,12-13,24H,7-8,11,14-21H2,(H,30,36)(H,31,33,40)
InChIKeyAJVRBEGDHBVICD-UHFFFAOYSA-N
MW569.68 g/mol
LogP2.55
Rot. Bonds14

About 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate

3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate (PubChem CID 4923424) has the molecular formula C29H35N3O7S and a molecular weight of 569.68 g/mol. Its IUPAC name is 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate.

Molecular Properties

Compound Name3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
PubChem CID4923424
Molecular FormulaC29H35N3O7S
Molecular Weight569.68 g/mol
Exact Mass569.22
IUPAC Name3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate
SMILESO=C(CCCC(=O)OCCCc1ccccc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1
InChIInChI=1S/C29H35N3O7S/c33-25(14-7-15-26(34)38-18-8-11-22-9-3-1-4-10-22)31-29(40)32-17-16-30-28(36)24(32)21-27(35)39-20-19-37-23-12-5-2-6-13-23/h1-6,9-10,12-13,24H,7-8,11,14-21H2,(H,30,36)(H,31,33,40)
InChIKeyAJVRBEGDHBVICD-UHFFFAOYSA-N
XLogP2.55
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.68
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate with MolForge

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Related Compounds

3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propoxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923389
3-phenylpropyl 5-oxo-5-[[3-oxo-2-(2-oxo-2-propan-2-yloxyethyl)piperazine-1-carbothioyl]amino]pentanoate
CID 4923395
2-phenoxyethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954101
2-phenylethyl 2-[1-(hexanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4954130
dodecyl 2-[3-oxo-1-(3-phenylpropanoylcarbamothioyl)piperazin-2-yl]acetate
CID 17086481
2-phenylethyl 4-[[(2R)-2-(2-ethoxy-2-oxoethyl)-3-oxopiperazine-1-carbothioyl]amino]-4-oxobutanoate
CID 42426992
ethyl 4-oxo-4-[[(2R)-3-oxo-2-[2-oxo-2-(2-phenylethoxy)ethyl]piperazine-1-carbothioyl]amino]butanoate
CID 42427005
2-phenoxyethyl 2-[1-(3-methylbutanoylcarbamothioyl)-3-oxopiperazin-2-yl]acetate
CID 4933397
2-phenoxyethyl 2-[1-[[2-(4-methoxyphenyl)acetyl]carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 4933348
2-phenylethyl 2-[3-oxo-1-[[4-(2-phenylethoxy)benzoyl]carbamothioyl]piperazin-2-yl]acetate
CID 4956980
butyl 2-[(2R)-3-oxo-1-[(2-phenylacetyl)carbamothioyl]piperazin-2-yl]acetate
CID 9298406
3-phenylpropyl 2-[1-[(4-bromobenzoyl)carbamothioyl]-3-oxopiperazin-2-yl]acetate
CID 54792276

Frequently Asked Questions

What is the IUPAC name of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate?
The IUPAC name of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate (CID 4923424) is 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate.
What is the SMILES notation for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate?
The canonical SMILES for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate is O=C(CCCC(=O)OCCCc1ccccc1)NC(=S)N1CCNC(=O)C1CC(=O)OCCOc1ccccc1.
What is the InChIKey of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate?
The InChIKey is AJVRBEGDHBVICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O7S/c33-25(14-7-15-26(34)38-18-8-11-22-9-3-1-4-10-22)31-29(40)32-17-16-30-28(36)24(32)21-27(35)39-20-19-37-23-12-5-2-6-13-23/h1-6,9-10,12-13,24H,7-8,11,14-21H2,(H,30,36)(H,31,33,40).
What are the key properties of 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate?
3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate has a molecular weight of 569.68 g/mol, XLogP of 2.55, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenylpropyl 5-oxo-5-[[3-oxo-2-[2-oxo-2-(2-phenoxyethoxy)ethyl]piperazine-1-carbothioyl]amino]pentanoate is sourced from PubChem (CID 4923424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).