2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H34N4O6 — CID 138731169

IUPAC2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2coc(n2)CCCCNC(=O)C1=O
InChIInChI=1S/C22H34N4O6/c1-13(2)17(26-21(30)32-12-22(3,4)5)19(28)25-15-10-14-11-31-16(24-14)8-6-7-9-23-20(29)18(15)27/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,29)(H,25,28)(H,26,30)
InChIKeyZBHGSZVZAIMFMB-UHFFFAOYSA-N
MW450.54 g/mol
LogP1.52
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731169) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731169
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2coc(n2)CCCCNC(=O)C1=O
InChIInChI=1S/C22H34N4O6/c1-13(2)17(26-21(30)32-12-22(3,4)5)19(28)25-15-10-14-11-31-16(24-14)8-6-7-9-23-20(29)18(15)27/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,29)(H,25,28)(H,26,30)
InChIKeyZBHGSZVZAIMFMB-UHFFFAOYSA-N
XLogP1.52
TPSA139.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 51.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-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-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731169) is 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2coc(n2)CCCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is ZBHGSZVZAIMFMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-13(2)17(26-21(30)32-12-22(3,4)5)19(28)25-15-10-14-11-31-16(24-14)8-6-7-9-23-20(29)18(15)27/h11,13,15,17H,6-10,12H2,1-5H3,(H,23,29)(H,25,28)(H,26,30).
What are the key properties of 2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 450.54 g/mol, XLogP of 1.52, 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-[(4,5-dioxo-12-oxa-6,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-3-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).