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

C59H89N6O21+3 — CID 158963356

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

[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (PubChem CID 158963356) has the molecular formula C59H89N6O21+3 and a molecular weight of 1218.38 g/mol. Its IUPAC name is [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.

Molecular Properties

• Compound Name: [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
• PubChem CID: 158963356
• Molecular Formula: C59H89N6O21+3
• Molecular Weight: 1218.38 g/mol
• Exact Mass: 1217.61
• IUPAC Name: [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium
• SMILES: C=[N+]=CC(=O)CC[C@H](NC(=O)OC(OC(=O)C(C)(C)C)c1ccccc1)C(=O)OC(C)C.C=[N+]=CC(=O)CC[C@H](NC(=O)O[C@@H](C)OC(=O)C(C)(C)C)C(=O)OC(C)C.C=[N+]=CC(=O)CC[C@H](NC(=O)O[C@H](C)OC(=O)C(C)(C)C)C(=O)OC(C)C
• InChI: InChI=1S/C23H30N2O7.2C18H28N2O7/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;2*1-11(2)25-15(22)14(9-8-13(21)10-19-7)20-17(24)27-12(3)26-16(23)18(4,5)6/h7-11,14-15,18,20H,6,12-13H2,1-5H3;2*10-12,14H,7-9H2,1-6H3/p+3/t18-,20?;12-,14+;12-,14-/m010/s1
• InChIKey: JMWYKFVJDNMCPD-TXENBNBCSA-Q
• XLogP: 4.82
• TPSA: 366.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 21
• Rotatable Bonds: 28
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1218.38
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium?

The IUPAC name of [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium (CID 158963356) is [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium.

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

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

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

The InChIKey is JMWYKFVJDNMCPD-TXENBNBCSA-Q. The full InChI is InChI=1S/C23H30N2O7.2C18H28N2O7/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;2*1-11(2)25-15(22)14(9-8-13(21)10-19-7)20-17(24)27-12(3)26-16(23)18(4,5)6/h7-11,14-15,18,20H,6,12-13H2,1-5H3;2*10-12,14H,7-9H2,1-6H3/p+3/t18-,20?;12-,14+;12-,14-/m010/s1.

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

[(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium has a molecular weight of 1218.38 g/mol, XLogP of 4.82, 28 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(5S)-5-[[(1S)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[(1R)-1-(2,2-dimethylpropanoyloxy)ethoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium;[(5S)-5-[[2,2-dimethylpropanoyloxy(phenyl)methoxy]carbonylamino]-2,6-dioxo-6-propan-2-yloxyhexylidene]-methylideneazanium is sourced from PubChem (CID 158963356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).