[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C25H30N2O4S — CID 16502274

IUPAC[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C25H30N2O4S/c1-19(2)27(16-20-10-4-3-5-11-20)23(28)17-31-25(30)21-12-6-7-13-22(21)32-18-24(29)26-14-8-9-15-26/h3-7,10-13,19H,8-9,14-18H2,1-2H3
InChIKeyUYTISRGBNHCORZ-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.00
Rot. Bonds9

About [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 16502274) has the molecular formula C25H30N2O4S and a molecular weight of 454.59 g/mol. Its IUPAC name is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID16502274
Molecular FormulaC25H30N2O4S
Molecular Weight454.59 g/mol
Exact Mass454.19
IUPAC Name[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1
InChIInChI=1S/C25H30N2O4S/c1-19(2)27(16-20-10-4-3-5-11-20)23(28)17-31-25(30)21-12-6-7-13-22(21)32-18-24(29)26-14-8-9-15-26/h3-7,10-13,19H,8-9,14-18H2,1-2H3
InChIKeyUYTISRGBNHCORZ-UHFFFAOYSA-N
XLogP4.00
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 16502274) is [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CC(C)N(Cc1ccccc1)C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1.
What is the InChIKey of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is UYTISRGBNHCORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N2O4S/c1-19(2)27(16-20-10-4-3-5-11-20)23(28)17-31-25(30)21-12-6-7-13-22(21)32-18-24(29)26-14-8-9-15-26/h3-7,10-13,19H,8-9,14-18H2,1-2H3.
What are the key properties of [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 454.59 g/mol, XLogP of 4.00, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 16502274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).