[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

C23H32N2O6S2 — CID 4842335

IUPAC[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H32N2O6S2/c1-17(2)13-25(18-9-12-33(29,30)16-18)21(26)14-31-23(28)19-7-3-4-8-20(19)32-15-22(27)24-10-5-6-11-24/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3
InChIKeyLJSDOIWRCZGMQT-UHFFFAOYSA-N
MW496.65 g/mol
LogP2.23
Rot. Bonds9

About [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate

[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (PubChem CID 4842335) has the molecular formula C23H32N2O6S2 and a molecular weight of 496.65 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.

Molecular Properties

Compound Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
PubChem CID4842335
Molecular FormulaC23H32N2O6S2
Molecular Weight496.65 g/mol
Exact Mass496.17
IUPAC Name[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate
SMILESCC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1
InChIInChI=1S/C23H32N2O6S2/c1-17(2)13-25(18-9-12-33(29,30)16-18)21(26)14-31-23(28)19-7-3-4-8-20(19)32-15-22(27)24-10-5-6-11-24/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3
InChIKeyLJSDOIWRCZGMQT-UHFFFAOYSA-N
XLogP2.23
TPSA101.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.65
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate (CID 4842335) is [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate.
What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is CC(C)CN(C(=O)COC(=O)c1ccccc1SCC(=O)N1CCCC1)C1CCS(=O)(=O)C1.
What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
The InChIKey is LJSDOIWRCZGMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6S2/c1-17(2)13-25(18-9-12-33(29,30)16-18)21(26)14-31-23(28)19-7-3-4-8-20(19)32-15-22(27)24-10-5-6-11-24/h3-4,7-8,17-18H,5-6,9-16H2,1-2H3.
What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate?
[2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate has a molecular weight of 496.65 g/mol, XLogP of 2.23, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(1,1-dioxothiolan-3-yl)-(2-methylpropyl)amino]-2-oxoethyl] 2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylbenzoate is sourced from PubChem (CID 4842335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).