2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C21H32N4O5S — CID 138730462

IUPAC2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ncsc2CCCNC(=O)C1=O
InChIInChI=1S/C21H32N4O5S/c1-12(2)16(25-20(29)30-10-21(3,4)5)18(27)24-14-9-13-15(31-11-23-13)7-6-8-22-19(28)17(14)26/h11-12,14,16H,6-10H2,1-5H3,(H,22,28)(H,24,27)(H,25,29)
InChIKeyCTGLGBJVFSJWBV-UHFFFAOYSA-N
MW452.58 g/mol
LogP1.60
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138730462) has the molecular formula C21H32N4O5S and a molecular weight of 452.58 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138730462
Molecular FormulaC21H32N4O5S
Molecular Weight452.58 g/mol
Exact Mass452.21
IUPAC Name2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ncsc2CCCNC(=O)C1=O
InChIInChI=1S/C21H32N4O5S/c1-12(2)16(25-20(29)30-10-21(3,4)5)18(27)24-14-9-13-15(31-11-23-13)7-6-8-22-19(28)17(14)26/h11-12,14,16H,6-10H2,1-5H3,(H,22,28)(H,24,27)(H,25,29)
InChIKeyCTGLGBJVFSJWBV-UHFFFAOYSA-N
XLogP1.60
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.58
LogP ≤ 51.60
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-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-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-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138730462) is 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1Cc2ncsc2CCCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CTGLGBJVFSJWBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O5S/c1-12(2)16(25-20(29)30-10-21(3,4)5)18(27)24-14-9-13-15(31-11-23-13)7-6-8-22-19(28)17(14)26/h11-12,14,16H,6-10H2,1-5H3,(H,22,28)(H,24,27)(H,25,29).
What are the key properties of 2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 452.58 g/mol, XLogP of 1.60, 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-[(8,9-dioxo-4,5,6,7,10,11-hexahydro-[1,3]thiazolo[5,4-e]azecin-10-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138730462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).