[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate

C24H28N2O6S2 — CID 16531150

IUPAC[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCCNC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C24H28N2O6S2/c27-21(17-31-23(29)11-15-33-19-7-3-1-4-8-19)25-13-14-26-22(28)18-32-24(30)12-16-34-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,25,27)(H,26,28)
InChIKeyVOKBZEKIIWRVRO-UHFFFAOYSA-N
MW504.63 g/mol
LogP2.67
Rot. Bonds15

About [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate

[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate (PubChem CID 16531150) has the molecular formula C24H28N2O6S2 and a molecular weight of 504.63 g/mol. Its IUPAC name is [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
PubChem CID16531150
Molecular FormulaC24H28N2O6S2
Molecular Weight504.63 g/mol
Exact Mass504.14
IUPAC Name[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate
SMILESO=C(COC(=O)CCSc1ccccc1)NCCNC(=O)COC(=O)CCSc1ccccc1
InChIInChI=1S/C24H28N2O6S2/c27-21(17-31-23(29)11-15-33-19-7-3-1-4-8-19)25-13-14-26-22(28)18-32-24(30)12-16-34-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,25,27)(H,26,28)
InChIKeyVOKBZEKIIWRVRO-UHFFFAOYSA-N
XLogP2.67
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.63
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(prop-2-ynylamino)ethyl] 3-phenylsulfanylpropanoate
CID 9491705
[2-(cyclohexylmethylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 55315732
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2437119
[2-[2-(3,4-dimethoxyphenyl)ethylamino]-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 7843710
[2-(benzylcarbamoylamino)-2-oxoethyl] 3-phenylsulfanylpropanoate
CID 2583376
[2-oxo-2-(1-phenylethylamino)ethyl] 3-phenylsulfanylpropanoate
CID 16531163
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(4-methoxyphenyl)propanoate
CID 7628890
[2-oxo-2-(3-phenylsulfanylpropylamino)ethyl] 4-[(4-chlorobenzoyl)amino]butanoate
CID 27915905
[2-oxo-2-[2-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)ethylamino]ethyl] 3-phenylsulfanylpropanoate
CID 7843726
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7603730
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 7630193
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 7604294

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The IUPAC name of [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate (CID 16531150) is [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate.
What is the SMILES notation for [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The canonical SMILES for [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate is O=C(COC(=O)CCSc1ccccc1)NCCNC(=O)COC(=O)CCSc1ccccc1.
What is the InChIKey of [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate?
The InChIKey is VOKBZEKIIWRVRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O6S2/c27-21(17-31-23(29)11-15-33-19-7-3-1-4-8-19)25-13-14-26-22(28)18-32-24(30)12-16-34-20-9-5-2-6-10-20/h1-10H,11-18H2,(H,25,27)(H,26,28).
What are the key properties of [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate?
[2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate has a molecular weight of 504.63 g/mol, XLogP of 2.67, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[2-[[2-(3-phenylsulfanylpropanoyloxy)acetyl]amino]ethylamino]ethyl] 3-phenylsulfanylpropanoate is sourced from PubChem (CID 16531150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).