methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate

C14H24N4O8 — CID 100928752

IUPACmethyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)NCC(=O)OC)CC1
InChIInChI=1S/C14H24N4O8/c1-25-13(21)7-15-11(19)9-17(23)3-5-18(24,6-4-17)10-12(20)16-8-14(22)26-2/h3-10H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyQUTSYHBJACHBFG-UHFFFAOYSA-N
MW376.37 g/mol
LogP-2.79
Rot. Bonds8

About methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate

methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate (PubChem CID 100928752) has the molecular formula C14H24N4O8 and a molecular weight of 376.37 g/mol. Its IUPAC name is methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate
PubChem CID100928752
Molecular FormulaC14H24N4O8
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Namemethyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate
SMILESCOC(=O)CNC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)NCC(=O)OC)CC1
InChIInChI=1S/C14H24N4O8/c1-25-13(21)7-15-11(19)9-17(23)3-5-18(24,6-4-17)10-12(20)16-8-14(22)26-2/h3-10H2,1-2H3,(H,15,19)(H,16,20)
InChIKeyQUTSYHBJACHBFG-UHFFFAOYSA-N
XLogP-2.79
TPSA156.92 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 5-2.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate?
The IUPAC name of methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate (CID 100928752) is methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate?
The canonical SMILES for methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate is COC(=O)CNC(=O)C[N+]1([O-])CC[N+]([O-])(CC(=O)NCC(=O)OC)CC1.
What is the InChIKey of methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate?
The InChIKey is QUTSYHBJACHBFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H24N4O8/c1-25-13(21)7-15-11(19)9-17(23)3-5-18(24,6-4-17)10-12(20)16-8-14(22)26-2/h3-10H2,1-2H3,(H,15,19)(H,16,20).
What are the key properties of methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate?
methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate has a molecular weight of 376.37 g/mol, XLogP of -2.79, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-[4-[2-[(2-methoxy-2-oxoethyl)amino]-2-oxoethyl]-1,4-dioxidopiperazine-1,4-diium-1-yl]acetyl]amino]acetate is sourced from PubChem (CID 100928752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).