[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

C23H30N2O6S — CID 43032167

About [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 43032167) has the molecular formula C23H30N2O6S and a molecular weight of 462.57 g/mol. Its IUPAC name is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
• PubChem CID: 43032167
• Molecular Formula: C23H30N2O6S
• Molecular Weight: 462.57 g/mol
• Exact Mass: 462.18
• IUPAC Name: [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate
• SMILES: O=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1ccc(CN2CCCC2=O)cc1
• InChI: InChI=1S/C23H30N2O6S/c26-21-6-3-12-24(21)14-17-7-9-18(10-8-17)23(28)31-15-22(27)25(19-4-1-2-5-19)20-11-13-32(29,30)16-20/h7-10,19-20H,1-6,11-16H2
• InChIKey: VKSIDXPCOZILJE-UHFFFAOYSA-N
• XLogP: 1.92
• TPSA: 101.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.57
LogP ≤ 5	1.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The IUPAC name of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate (CID 43032167) is [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate.

What is the SMILES notation for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The canonical SMILES for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is O=C(OCC(=O)N(C1CCCC1)C1CCS(=O)(=O)C1)c1ccc(CN2CCCC2=O)cc1.

What is the InChIKey of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

The InChIKey is VKSIDXPCOZILJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O6S/c26-21-6-3-12-24(21)14-17-7-9-18(10-8-17)23(28)31-15-22(27)25(19-4-1-2-5-19)20-11-13-32(29,30)16-20/h7-10,19-20H,1-6,11-16H2.

What are the key properties of [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate?

[2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 462.57 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[cyclopentyl-(1,1-dioxothiolan-3-yl)amino]-2-oxoethyl] 4-[(2-oxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 43032167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).