[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate

C41H62N5O14+ — CID 158244124

About [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate

[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate (PubChem CID 158244124) has the molecular formula C41H62N5O14+ and a molecular weight of 848.97 g/mol. Its IUPAC name is [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate.

Molecular Properties

• Compound Name: [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate
• PubChem CID: 158244124
• Molecular Formula: C41H62N5O14+
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.43
• IUPAC Name: [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate
• SMILES: C.C=[N+]=CC(=O)CC[C@H](NC(=O)OC(OC(=O)C(C)(C)C)c1ccccc1)C(=O)OC(C)C.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)O[C@H](C)OC(=O)C(C)(C)C
• InChI: InChI=1S/C23H30N2O7.C17H27N3O7.CH4/c1-15(2)30-19(27)18(13-12-17(26)14-24-6)25-22(29)32-20(16-10-8-7-9-11-16)31-21(28)23(3,4)5;1-10(2)25-14(22)13(8-7-12(21)9-19-18)20-16(24)27-11(3)26-15(23)17(4,5)6;/h7-11,14-15,18,20H,6,12-13H2,1-5H3;9-11,13H,7-8H2,1-6H3,(H,20,24);1H4/p+1/t18-,20?;11-,13+;/m01./s1
• InChIKey: GFXJHEPPAOWBRE-XVTHUFQJSA-O
• XLogP: 4.76
• TPSA: 266.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 19
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate?

The IUPAC name of [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate (CID 158244124) is [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate.

What is the SMILES notation for [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate?

The canonical SMILES for [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate is C.C=[N+]=CC(=O)CC[C@H](NC(=O)OC(OC(=O)C(C)(C)C)c1ccccc1)C(=O)OC(C)C.CC(C)OC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)O[C@H](C)OC(=O)C(C)(C)C.

What is the InChIKey of [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate?

The InChIKey is GFXJHEPPAOWBRE-XVTHUFQJSA-O. The full InChI is InChI=1S/C23H30N2O7.C17H27N3O7.CH4/c1-15(2)30-19(27)18(13-12-17(26)14-24-6)25-22(29)32-20(16-10-8-7-9-11-16)31-21(28)23(3,4)5;1-10(2)25-14(22)13(8-7-12(21)9-19-18)20-16(24)27-11(3)26-15(23)17(4,5)6;/h7-11,14-15,18,20H,6,12-13H2,1-5H3;9-11,13H,7-8H2,1-6H3,(H,20,24);1H4/p+1/t18-,20?;11-,13+;/m01./s1.

What are the key properties of [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate?

[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate has a molecular weight of 848.97 g/mol, XLogP of 4.76, 19 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;methane;propan-2-yl (2S)-6-diazo-2-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-5-oxohexanoate is sourced from PubChem (CID 158244124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).