tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

C22H38N2O5 — CID 11795856

IUPACtert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H38N2O5/c1-15(2)13-17-19(25)23(18(14-16(3)4)20(26)28-8)11-9-10-12-24(17)21(27)29-22(5,6)7/h9-10,15-18H,11-14H2,1-8H3/b10-9-/t17-,18-/m0/s1
InChIKeyAJIPEKIARUKISC-WBNOOXNUSA-N
MW410.56 g/mol
LogP3.62
Rot. Bonds6

About tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate

tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (PubChem CID 11795856) has the molecular formula C22H38N2O5 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
PubChem CID11795856
Molecular FormulaC22H38N2O5
Molecular Weight410.56 g/mol
Exact Mass410.28
IUPAC Nametert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate
SMILESCOC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O
InChIInChI=1S/C22H38N2O5/c1-15(2)13-17-19(25)23(18(14-16(3)4)20(26)28-8)11-9-10-12-24(17)21(27)29-22(5,6)7/h9-10,15-18H,11-14H2,1-8H3/b10-9-/t17-,18-/m0/s1
InChIKeyAJIPEKIARUKISC-WBNOOXNUSA-N
XLogP3.62
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The IUPAC name of tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate (CID 11795856) is tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is COC(=O)[C@H](CC(C)C)N1C/C=C\CN(C(=O)OC(C)(C)C)[C@@H](CC(C)C)C1=O.
What is the InChIKey of tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
The InChIKey is AJIPEKIARUKISC-WBNOOXNUSA-N. The full InChI is InChI=1S/C22H38N2O5/c1-15(2)13-17-19(25)23(18(14-16(3)4)20(26)28-8)11-9-10-12-24(17)21(27)29-22(5,6)7/h9-10,15-18H,11-14H2,1-8H3/b10-9-/t17-,18-/m0/s1.
What are the key properties of tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate?
tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,6Z)-4-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-(2-methylpropyl)-3-oxo-5,8-dihydro-2H-1,4-diazocine-1-carboxylate is sourced from PubChem (CID 11795856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).