2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H30N4O7 — CID 138730735

About 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730735) has the molecular formula C21H30N4O7 and a molecular weight of 450.49 g/mol. Its IUPAC name is 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138730735
• Molecular Formula: C21H30N4O7
• Molecular Weight: 450.49 g/mol
• Exact Mass: 450.21
• IUPAC Name: 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCCOCCOC(=O)NC(C(=O)NC1Cc2cccc(n2)CNC(=O)C1=O)C(C)C
• InChI: InChI=1S/C21H30N4O7/c1-13(2)17(25-21(29)32-10-9-31-8-7-30-3)19(27)24-16-11-14-5-4-6-15(23-14)12-22-20(28)18(16)26/h4-6,13,16-17H,7-12H2,1-3H3,(H,22,28)(H,24,27)(H,25,29)
• InChIKey: XIIZCLADJHMQQI-UHFFFAOYSA-N
• XLogP: -0.28
• TPSA: 144.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	450.49
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730735) is 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is COCCOCCOC(=O)NC(C(=O)NC1Cc2cccc(n2)CNC(=O)C1=O)C(C)C.

What is the InChIKey of 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is XIIZCLADJHMQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O7/c1-13(2)17(25-21(29)32-10-9-31-8-7-30-3)19(27)24-16-11-14-5-4-6-15(23-14)12-22-20(28)18(16)26/h4-6,13,16-17H,7-12H2,1-3H3,(H,22,28)(H,24,27)(H,25,29).

What are the key properties of 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 450.49 g/mol, XLogP of -0.28, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methoxyethoxy)ethyl N-[1-[(4,5-dioxo-3,12-diazabicyclo[6.3.1]dodeca-1(11),8(12),9-trien-6-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).