[(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

C44H57N7O24+2 — CID 158785162

About [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium

[(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (PubChem CID 158785162) has the molecular formula C44H57N7O24+2 and a molecular weight of 1067.96 g/mol. Its IUPAC name is [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.

Molecular Properties

• Compound Name: [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
• PubChem CID: 158785162
• Molecular Formula: C44H57N7O24+2
• Molecular Weight: 1067.96 g/mol
• Exact Mass: 1067.34
• IUPAC Name: [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium
• SMILES: C.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1oc(=O)oc1C)C(=O)O.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)C.CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1oc(=O)oc1C
• InChI: InChI=1S/C16H20N2O8.C14H17N3O8.C13H14N2O8.CH4/c1-9(2)24-14(20)12(6-5-11(19)7-17-4)18-15(21)23-8-13-10(3)25-16(22)26-13;1-3-22-12(19)10(5-4-9(18)6-16-15)17-13(20)23-7-11-8(2)24-14(21)25-11;1-7-10(23-13(20)22-7)6-21-12(19)15-9(11(17)18)4-3-8(16)5-14-2;/h7,9,12H,4-6,8H2,1-3H3;6,10H,3-5,7H2,1-2H3,(H,17,20);5,9H,2-4,6H2,1H3,(H-,15,17,18,19);1H4/p+2/t12-;10-;9-;/m000./s1
• InChIKey: IROVEZFLAFTLFC-BLZMYMGYSA-P
• XLogP: 0.67
• TPSA: 450.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 26
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1067.96
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?

The IUPAC name of [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium (CID 158785162) is [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium.

What is the SMILES notation for [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?

The canonical SMILES for [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is C.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1oc(=O)oc1C)C(=O)O.C=[N+]=CC(=O)CC[C@H](NC(=O)OCc1oc(=O)oc1C)C(=O)OC(C)C.CCOC(=O)[C@H](CCC(=O)C=[N+]=[N-])NC(=O)OCc1oc(=O)oc1C.

What is the InChIKey of [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?

The InChIKey is IROVEZFLAFTLFC-BLZMYMGYSA-P. The full InChI is InChI=1S/C16H20N2O8.C14H17N3O8.C13H14N2O8.CH4/c1-9(2)24-14(20)12(6-5-11(19)7-17-4)18-15(21)23-8-13-10(3)25-16(22)26-13;1-3-22-12(19)10(5-4-9(18)6-16-15)17-13(20)23-7-11-8(2)24-14(21)25-11;1-7-10(23-13(20)22-7)6-21-12(19)15-9(11(17)18)4-3-8(16)5-14-2;/h7,9,12H,4-6,8H2,1-3H3;6,10H,3-5,7H2,1-2H3,(H,17,20);5,9H,2-4,6H2,1H3,(H-,15,17,18,19);1H4/p+2/t12-;10-;9-;/m000./s1.

What are the key properties of [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium?

[(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium has a molecular weight of 1067.96 g/mol, XLogP of 0.67, 26 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-carboxy-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2-oxopentylidene]-methylideneazanium;ethyl (2S)-6-diazo-2-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-5-oxohexanoate;methane;methylidene-[(5S)-5-[(5-methyl-2-oxo-1,3-dioxol-4-yl)methoxycarbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]azanium is sourced from PubChem (CID 158785162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).