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

C23H35N3O5S — CID 158829022

IUPAC2,2-dimethylpropyl N-[1-(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C23H35N3O5S/c1-14(2)19(26-22(30)31-12-23(3,4)5)17(27)11-15-7-6-8-16-18(32-13-25-16)9-10-24-21(29)20(15)28/h13-15,19H,6-12H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyIWUSOXYVZAJNHP-UHFFFAOYSA-N
MW465.62 g/mol
LogP3.08
Rot. Bonds6

About 2,2-dimethylpropyl N-[1-(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-yl]carbamate (PubChem CID 158829022) has the molecular formula C23H35N3O5S and a molecular weight of 465.62 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)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-yl]carbamate
PubChem CID158829022
Molecular FormulaC23H35N3O5S
Molecular Weight465.62 g/mol
Exact Mass465.23
IUPAC Name2,2-dimethylpropyl N-[1-(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate
SMILESCC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ncsc2CCNC(=O)C1=O
InChIInChI=1S/C23H35N3O5S/c1-14(2)19(26-22(30)31-12-23(3,4)5)17(27)11-15-7-6-8-16-18(32-13-25-16)9-10-24-21(29)20(15)28/h13-15,19H,6-12H2,1-5H3,(H,24,29)(H,26,30)
InChIKeyIWUSOXYVZAJNHP-UHFFFAOYSA-N
XLogP3.08
TPSA114.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.62
LogP ≤ 53.08
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-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-yl]carbamate (CID 158829022) is 2,2-dimethylpropyl N-[1-(5,6-dioxo-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-yl]carbamate is CC(C)C(NC(=O)OCC(C)(C)C)C(=O)CC1CCCc2ncsc2CCNC(=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)-4-methyl-2-oxopentan-3-yl]carbamate?
The InChIKey is IWUSOXYVZAJNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O5S/c1-14(2)19(26-22(30)31-12-23(3,4)5)17(27)11-15-7-6-8-16-18(32-13-25-16)9-10-24-21(29)20(15)28/h13-15,19H,6-12H2,1-5H3,(H,24,29)(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)-4-methyl-2-oxopentan-3-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)-4-methyl-2-oxopentan-3-yl]carbamate has a molecular weight of 465.62 g/mol, XLogP of 3.08, 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-14-thia-4,12-diazabicyclo[9.3.0]tetradeca-1(11),12-dien-7-yl)-4-methyl-2-oxopentan-3-yl]carbamate is sourced from PubChem (CID 158829022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).