2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H31N5O7 — CID 138731031

IUPAC2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)NC1CCc2nccnc2CNC(=O)C1=O)C(C)C
InChIInChI=1S/C21H31N5O7/c1-13(2)17(26-21(30)33-11-10-32-9-8-31-3)19(28)25-15-5-4-14-16(23-7-6-22-14)12-24-20(29)18(15)27/h6-7,13,15,17H,4-5,8-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyBZHAAAWICZTHMD-UHFFFAOYSA-N
MW465.51 g/mol
LogP-0.49
Rot. Bonds10

About 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731031) has the molecular formula C21H31N5O7 and a molecular weight of 465.51 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731031
Molecular FormulaC21H31N5O7
Molecular Weight465.51 g/mol
Exact Mass465.22
IUPAC Name2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)NC1CCc2nccnc2CNC(=O)C1=O)C(C)C
InChIInChI=1S/C21H31N5O7/c1-13(2)17(26-21(30)33-11-10-32-9-8-31-3)19(28)25-15-5-4-14-16(23-7-6-22-14)12-24-20(29)18(15)27/h6-7,13,15,17H,4-5,8-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30)
InChIKeyBZHAAAWICZTHMD-UHFFFAOYSA-N
XLogP-0.49
TPSA157.84 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.51
LogP ≤ 5-0.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731031) is 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOCCOC(=O)NC(C(=O)NC1CCc2nccnc2CNC(=O)C1=O)C(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BZHAAAWICZTHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O7/c1-13(2)17(26-21(30)33-11-10-32-9-8-31-3)19(28)25-15-5-4-14-16(23-7-6-22-14)12-24-20(29)18(15)27/h6-7,13,15,17H,4-5,8-12H2,1-3H3,(H,24,29)(H,25,28)(H,26,30).
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 465.51 g/mol, XLogP of -0.49, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[1-[(7,8-dioxo-6,9,10,11-tetrahydro-5H-pyrazino[2,3-c]azonin-9-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).