2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

C22H33N3O5S — CID 153017872

IUPAC2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCc2cc(ns2)CCNC(=O)C1=O
InChIInChI=1S/C22H33N3O5S/c1-13(2)18(24-21(29)30-12-22(3,4)5)17(26)10-14-6-7-16-11-15(25-31-16)8-9-23-20(28)19(14)27/h11,13-14,18H,6-10,12H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyVBIPOCSGNWMXKX-UHFFFAOYSA-N
MW451.59 g/mol
LogP2.69
Rot. Bonds6

About 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate

2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 153017872) has the molecular formula C22H33N3O5S and a molecular weight of 451.59 g/mol. Its IUPAC name is 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.

Molecular Properties

Compound Name2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID153017872
Molecular FormulaC22H33N3O5S
Molecular Weight451.59 g/mol
Exact Mass451.21
IUPAC Name2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCc2cc(ns2)CCNC(=O)C1=O
InChIInChI=1S/C22H33N3O5S/c1-13(2)18(24-21(29)30-12-22(3,4)5)17(26)10-14-6-7-16-11-15(25-31-16)8-9-23-20(28)19(14)27/h11,13-14,18H,6-10,12H2,1-5H3,(H,23,28)(H,24,29)
InChIKeyVBIPOCSGNWMXKX-UHFFFAOYSA-N
XLogP2.69
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 52.69
H-Bond Donors ≤ 52
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-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate with MolForge

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Related Compounds

2,2-dimethylpropyl N-[1-(5,6-dioxo-4,12,15-triazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159638464
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,14,15-triazabicyclo[9.3.1]pentadeca-1(14),11(15),12-trien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 161387553
2,2-dimethylpropyl N-[1-(5,6-dioxo-4,13,14-triazabicyclo[10.3.0]pentadeca-1(12),14-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 146889761
2,2-dimethylpropyl N-[1-(6,7-dioxo-5,14,15-triazabicyclo[10.3.0]pentadeca-1(12),13-dien-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159469235
N-[1-(5,6-dioxo-13-thia-4,12-diazabicyclo[9.2.1]tetradeca-1(14),11-dien-7-yl)-4-methyl-2-oxopentan-3-yl]benzenesulfonamide
CID 158437720
benzyl N-[1-(5,6-dioxo-4,11,12-triazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 158069653
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydro-[1,3]thiazolo[4,5-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 149329394
benzyl N-[1-(7,8-dioxo-4,5,6,9,10,11-hexahydrothieno[3,4-d]azecin-9-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 152807149
benzyl N-[1-(5,6-dioxo-12-thia-4,14-diazabicyclo[9.2.1]tetradeca-1(13),11(14)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147344240
2-(2-methoxyethoxy)ethyl N-[1-(6,7-dioxo-5,8,9,10-tetrahydro-4H-[1,3]thiazolo[5,4-c]azonin-8-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 147516456
2,2-dimethylpropyl N-[3-amino-1-[(2,3-dioxopiperidin-4-yl)amino]-1-oxobutan-2-yl]carbamate
CID 138730226
benzyl N-[1-(2,3-dioxoazocan-4-yl)-4-methyl-2-oxopentan-3-yl]carbamate
CID 159420540

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The IUPAC name of 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate (CID 153017872) is 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate.
What is the SMILES notation for 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The canonical SMILES for 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCc2cc(ns2)CCNC(=O)C1=O.
What is the InChIKey of 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is VBIPOCSGNWMXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O5S/c1-13(2)18(24-21(29)30-12-22(3,4)5)17(26)10-14-6-7-16-11-15(25-31-16)8-9-23-20(28)19(14)27/h11,13-14,18H,6-10,12H2,1-5H3,(H,23,28)(H,24,29).
What are the key properties of 2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate?
2,2-dimethylpropyl N-[1-(5,6-dioxo-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 451.59 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 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-11-thia-4,12-diazabicyclo[8.2.1]trideca-1(12),10(13)-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 153017872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).