2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

C22H34N4O5S — CID 138731192

IUPAC2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C22H34N4O5S/c1-13(2)17(26-21(30)31-11-22(3,4)5)19(28)25-15-8-6-7-14-16(32-12-24-14)9-10-23-20(29)18(15)27/h12-13,15,17H,6-11H2,1-5H3,(H,23,29)(H,25,28)(H,26,30)
InChIKeyMOPPPRGDXJDMIW-UHFFFAOYSA-N
MW466.60 g/mol
LogP1.99
Rot. Bonds5

About 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate

2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 138731192) has the molecular formula C22H34N4O5S and a molecular weight of 466.60 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID138731192
Molecular FormulaC22H34N4O5S
Molecular Weight466.60 g/mol
Exact Mass466.22
IUPAC Name2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C22H34N4O5S/c1-13(2)17(26-21(30)31-11-22(3,4)5)19(28)25-15-8-6-7-14-16(32-12-24-14)9-10-23-20(29)18(15)27/h12-13,15,17H,6-11H2,1-5H3,(H,23,29)(H,25,28)(H,26,30)
InChIKeyMOPPPRGDXJDMIW-UHFFFAOYSA-N
XLogP1.99
TPSA126.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.60
LogP ≤ 51.99
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-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-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-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 138731192) is 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-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-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)NC1CCCc2ncsc2CCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is MOPPPRGDXJDMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O5S/c1-13(2)17(26-21(30)31-11-22(3,4)5)19(28)25-15-8-6-7-14-16(32-12-24-14)9-10-23-20(29)18(15)27/h12-13,15,17H,6-11H2,1-5H3,(H,23,29)(H,25,28)(H,26,30).
What are the key properties of 2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate?
2,2-dimethylpropyl N-[1-[(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 466.60 g/mol, XLogP of 1.99, 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-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 138731192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).