2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H32N4O6 — CID 138731132

About 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731132) has the molecular formula C21H32N4O6 and a molecular weight of 436.51 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 138731132
• Molecular Formula: C21H32N4O6
• Molecular Weight: 436.51 g/mol
• Exact Mass: 436.23
• IUPAC Name: 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCc2coc(n2)CCNC(=O)C1=O
• InChI: InChI=1S/C21H32N4O6/c1-12(2)16(25-20(29)31-11-21(3,4)5)18(27)24-14-7-6-13-10-30-15(23-13)8-9-22-19(28)17(14)26/h10,12,14,16H,6-9,11H2,1-5H3,(H,22,28)(H,24,27)(H,25,29)
• InChIKey: ZWYRPRKOEJPKTL-UHFFFAOYSA-N
• XLogP: 1.13
• TPSA: 139.63 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.51
LogP ≤ 5	1.13
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 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731132) is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCc2coc(n2)CCNC(=O)C1=O.

What is the InChIKey of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZWYRPRKOEJPKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O6/c1-12(2)16(25-20(29)31-11-21(3,4)5)18(27)24-14-7-6-13-10-30-15(23-13)8-9-22-19(28)17(14)26/h10,12,14,16H,6-9,11H2,1-5H3,(H,22,28)(H,24,27)(H,25,29).

What are the key properties of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?

2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 436.51 g/mol, XLogP of 1.13, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-12-oxa-4,13-diazabicyclo[8.2.1]trideca-1(13),10-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).