[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C22H23N3O6S — CID 55443506

IUPAC[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)NC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O6S/c1-13(2)10-17(25-19(27)15-7-3-4-8-16(15)20(25)28)21(29)31-12-18(26)24-22(30)23-11-14-6-5-9-32-14/h3-9,13,17H,10-12H2,1-2H3,(H2,23,24,26,30)
InChIKeySUCGGHITKJXXKC-UHFFFAOYSA-N
MW457.51 g/mol
LogP2.33
Rot. Bonds8

About [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate

[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 55443506) has the molecular formula C22H23N3O6S and a molecular weight of 457.51 g/mol. Its IUPAC name is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID55443506
Molecular FormulaC22H23N3O6S
Molecular Weight457.51 g/mol
Exact Mass457.13
IUPAC Name[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCC(C)CC(C(=O)OCC(=O)NC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C22H23N3O6S/c1-13(2)10-17(25-19(27)15-7-3-4-8-16(15)20(25)28)21(29)31-12-18(26)24-22(30)23-11-14-6-5-9-32-14/h3-9,13,17H,10-12H2,1-2H3,(H2,23,24,26,30)
InChIKeySUCGGHITKJXXKC-UHFFFAOYSA-N
XLogP2.33
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.51
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 55443506) is [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is CC(C)CC(C(=O)OCC(=O)NC(=O)NCc1cccs1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is SUCGGHITKJXXKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O6S/c1-13(2)10-17(25-19(27)15-7-3-4-8-16(15)20(25)28)21(29)31-12-18(26)24-22(30)23-11-14-6-5-9-32-14/h3-9,13,17H,10-12H2,1-2H3,(H2,23,24,26,30).
What are the key properties of [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
[2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 457.51 g/mol, XLogP of 2.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(thiophen-2-ylmethylcarbamoylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 55443506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).