2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C19H28N4O7S — CID 158742444

IUPAC2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)CC1Cc2nnc(s2)CNC(=O)C1=O)C(C)C
InChIInChI=1S/C19H28N4O7S/c1-11(2)16(21-19(27)30-7-6-29-5-4-28-3)13(24)8-12-9-14-22-23-15(31-14)10-20-18(26)17(12)25/h11-12,16H,4-10H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyIMLTVZCKYQOXOP-UHFFFAOYSA-N
MW456.52 g/mol
LogP0.27
Rot. Bonds11

About 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 158742444) has the molecular formula C19H28N4O7S and a molecular weight of 456.52 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Name2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID158742444
Molecular FormulaC19H28N4O7S
Molecular Weight456.52 g/mol
Exact Mass456.17
IUPAC Name2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCOCCOCCOC(=O)NC(C(=O)CC1Cc2nnc(s2)CNC(=O)C1=O)C(C)C
InChIInChI=1S/C19H28N4O7S/c1-11(2)16(21-19(27)30-7-6-29-5-4-28-3)13(24)8-12-9-14-22-23-15(31-14)10-20-18(26)17(12)25/h11-12,16H,4-10H2,1-3H3,(H,20,26)(H,21,27)
InChIKeyIMLTVZCKYQOXOP-UHFFFAOYSA-N
XLogP0.27
TPSA145.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.52
LogP ≤ 50.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 158742444) is 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate is COCCOCCOC(=O)NC(C(=O)CC1Cc2nnc(s2)CNC(=O)C1=O)C(C)C.
What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is IMLTVZCKYQOXOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O7S/c1-11(2)16(21-19(27)30-7-6-29-5-4-28-3)13(24)8-12-9-14-22-23-15(31-14)10-20-18(26)17(12)25/h11-12,16H,4-10H2,1-3H3,(H,20,26)(H,21,27).
What are the key properties of 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 456.52 g/mol, XLogP of 0.27, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxyethoxy)ethyl N-[1-(4,5-dioxo-11-thia-3,9,10-triazabicyclo[6.2.1]undeca-1(10),8-dien-6-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 158742444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).