benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H26N4O6 — CID 138731836

About benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731836) has the molecular formula C22H26N4O6 and a molecular weight of 442.47 g/mol. Its IUPAC name is benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138731836
• Molecular Formula: C22H26N4O6
• Molecular Weight: 442.47 g/mol
• Exact Mass: 442.19
• IUPAC Name: benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2coc(n2)CCNC(=O)C1=O
• InChI: InChI=1S/C22H26N4O6/c1-13(2)18(26-22(30)32-11-14-6-4-3-5-7-14)20(28)25-16-10-15-12-31-17(24-15)8-9-23-21(29)19(16)27/h3-7,12-13,16,18H,8-11H2,1-2H3,(H,23,29)(H,25,28)(H,26,30)
• InChIKey: CLUMKXLBFLJLHU-UHFFFAOYSA-N
• XLogP: 0.89
• TPSA: 139.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.47
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731836) is benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCc1ccccc1)C(=O)NC1Cc2coc(n2)CCNC(=O)C1=O.

What is the InChIKey of benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is CLUMKXLBFLJLHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O6/c1-13(2)18(26-22(30)32-11-14-6-4-3-5-7-14)20(28)25-16-10-15-12-31-17(24-15)8-9-23-21(29)19(16)27/h3-7,12-13,16,18H,8-11H2,1-2H3,(H,23,29)(H,25,28)(H,26,30).

What are the key properties of benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 442.47 g/mol, XLogP of 0.89, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[1-[(5,6-dioxo-11-oxa-4,12-diazabicyclo[7.2.1]dodeca-1(12),9-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).