methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate

C20H24Cl2N4O5 — CID 52513333

About methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate

methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate (PubChem CID 52513333) has the molecular formula C20H24Cl2N4O5 and a molecular weight of 471.34 g/mol. Its IUPAC name is methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate.

Molecular Properties

• Compound Name: methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate
• PubChem CID: 52513333
• Molecular Formula: C20H24Cl2N4O5
• Molecular Weight: 471.34 g/mol
• Exact Mass: 470.11
• IUPAC Name: methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate
• SMILES: COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O
• InChI: InChI=1S/C20H24Cl2N4O5/c1-25(16(17(28)31-2)12-6-7-13(21)14(22)10-12)11-15(27)24-26-18(29)20(23-19(26)30)8-4-3-5-9-20/h6-7,10,16H,3-5,8-9,11H2,1-2H3,(H,23,30)(H,24,27)/t16-/m0/s1
• InChIKey: ZUARKIWXTWKPLX-INIZCTEOSA-N
• XLogP: 2.43
• TPSA: 108.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.34
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate?

The IUPAC name of methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate (CID 52513333) is methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate.

What is the SMILES notation for methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate?

The canonical SMILES for methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate is COC(=O)[C@H](c1ccc(Cl)c(Cl)c1)N(C)CC(=O)NN1C(=O)NC2(CCCCC2)C1=O.

What is the InChIKey of methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate?

The InChIKey is ZUARKIWXTWKPLX-INIZCTEOSA-N. The full InChI is InChI=1S/C20H24Cl2N4O5/c1-25(16(17(28)31-2)12-6-7-13(21)14(22)10-12)11-15(27)24-26-18(29)20(23-19(26)30)8-4-3-5-9-20/h6-7,10,16H,3-5,8-9,11H2,1-2H3,(H,23,30)(H,24,27)/t16-/m0/s1.

What are the key properties of methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate?

methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate has a molecular weight of 471.34 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-(3,4-dichlorophenyl)-2-[[2-[(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)amino]-2-oxoethyl]-methylamino]acetate is sourced from PubChem (CID 52513333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).