[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

C23H37N3O7S — CID 55311518

About [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (PubChem CID 55311518) has the molecular formula C23H37N3O7S and a molecular weight of 499.63 g/mol. Its IUPAC name is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

Molecular Properties

• Compound Name: [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• PubChem CID: 55311518
• Molecular Formula: C23H37N3O7S
• Molecular Weight: 499.63 g/mol
• Exact Mass: 499.24
• IUPAC Name: [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate
• SMILES: CCN(C(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)CC)CC2)C1=O)C1CCS(=O)(=O)C1
• InChI: InChI=1S/C23H37N3O7S/c1-5-22(3,4)16-7-10-23(11-8-16)20(29)26(21(30)24-23)13-19(28)33-14-18(27)25(6-2)17-9-12-34(31,32)15-17/h16-17H,5-15H2,1-4H3,(H,24,30)
• InChIKey: VFFRJGLWGUWOHQ-UHFFFAOYSA-N
• XLogP: 1.48
• TPSA: 130.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.63
LogP ≤ 5	1.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The IUPAC name of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate (CID 55311518) is [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate.

What is the SMILES notation for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The canonical SMILES for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is CCN(C(=O)COC(=O)CN1C(=O)NC2(CCC(C(C)(C)CC)CC2)C1=O)C1CCS(=O)(=O)C1.

What is the InChIKey of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

The InChIKey is VFFRJGLWGUWOHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O7S/c1-5-22(3,4)16-7-10-23(11-8-16)20(29)26(21(30)24-23)13-19(28)33-14-18(27)25(6-2)17-9-12-34(31,32)15-17/h16-17H,5-15H2,1-4H3,(H,24,30).

What are the key properties of [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate?

[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate has a molecular weight of 499.63 g/mol, XLogP of 1.48, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] 2-[8-(2-methylbutan-2-yl)-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetate is sourced from PubChem (CID 55311518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).