(2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide

C88H158Cl3IN10O17 — CID 158695870

About (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide

(2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide (PubChem CID 158695870) has the molecular formula C88H158Cl3IN10O17 and a molecular weight of 1861.55 g/mol. Its IUPAC name is (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide.

Molecular Properties

• Compound Name: (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide
• PubChem CID: 158695870
• Molecular Formula: C88H158Cl3IN10O17
• Molecular Weight: 1861.55 g/mol
• Exact Mass: 1858.99
• IUPAC Name: (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide
• SMILES: CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.COC(=O)[C@H]1[NH2+]C[C@H]2[C@@H]1C2(C)C.I.NC(=O)C(O)C([NH3+])CC1CCC1.NC(=O)C(O)C([NH3+])CC1CCC1.[Cl-].[Cl-].[Cl-]
• InChI: InChI=1S/C30H48N2O5.C22H37NO3.C11H22N2O3.C9H15NO2.2C8H16N2O2.3ClH.HI/c1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17;1-13(24)18-17-16(22(17,8)9)12-23(18)19(26)15(21(5,6)7)10-14(25)11-20(2,3)4;1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6;1-9(2)5-4-10-7(6(5)9)8(11)12-3;2*9-6(7(11)8(10)12)4-5-2-1-3-5;;;;/h17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36);15-18H,10-12H2,1-9H3;7H,1-6H3,(H,14,15)(H2,12,13,16);5-7,10H,4H2,1-3H3;2*5-7,11H,1-4,9H2,(H2,10,12);4*1H/t18?,20-,21+,23+,24-;15-,16+,17+,18-;7-;5-,6-,7-;;;;;;/m1110....../s1
• InChIKey: JZBISARUEYYVOM-ACFZXTJLSA-N
• XLogP: -1.68
• TPSA: 472.32 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1861.55
LogP ≤ 5	-1.68
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide?

The IUPAC name of (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide (CID 158695870) is (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide.

What is the SMILES notation for (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide?

The canonical SMILES for (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide is CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC(C)(C)C)C(C)(C)C)C2(C)C.CC(C)(C)CC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)CC(CC1CCC1)C(=O)C(N)=O)C2(C)C)C(C)(C)C.CC(C)(C)NC(=O)N[C@H](C(=O)O)C(C)(C)C.COC(=O)[C@H]1[NH2+]C[C@H]2[C@@H]1C2(C)C.I.NC(=O)C(O)C([NH3+])CC1CCC1.NC(=O)C(O)C([NH3+])CC1CCC1.[Cl-].[Cl-].[Cl-].

What is the InChIKey of (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide?

The InChIKey is JZBISARUEYYVOM-ACFZXTJLSA-N. The full InChI is InChI=1S/C30H48N2O5.C22H37NO3.C11H22N2O3.C9H15NO2.2C8H16N2O2.3ClH.HI/c1-28(2,3)15-19(33)14-20(29(4,5)6)27(37)32-16-21-23(30(21,7)8)24(32)22(34)13-18(25(35)26(31)36)12-17-10-9-11-17;1-13(24)18-17-16(22(17,8)9)12-23(18)19(26)15(21(5,6)7)10-14(25)11-20(2,3)4;1-10(2,3)7(8(14)15)12-9(16)13-11(4,5)6;1-9(2)5-4-10-7(6(5)9)8(11)12-3;2*9-6(7(11)8(10)12)4-5-2-1-3-5;;;;/h17-18,20-21,23-24H,9-16H2,1-8H3,(H2,31,36);15-18H,10-12H2,1-9H3;7H,1-6H3,(H,14,15)(H2,12,13,16);5-7,10H,4H2,1-3H3;2*5-7,11H,1-4,9H2,(H2,10,12);4*1H/t18?,20-,21+,23+,24-;15-,16+,17+,18-;7-;5-,6-,7-;;;;;;/m1110....../s1.

What are the key properties of (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide?

(2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide has a molecular weight of 1861.55 g/mol, XLogP of -1.68, 27 rotatable bonds, 11 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1R,2S,5S)-2-acetyl-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-2-tert-butyl-6,6-dimethylheptane-1,4-dione;bis((4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)azanium);(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoic acid;5-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-6,6-dimethyl-4-oxoheptanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclobutylmethyl)-2,5-dioxopentanamide;methyl (1R,2S,5S)-6,6-dimethyl-3-azoniabicyclo[3.1.0]hexane-2-carboxylate;trichloride;hydroiodide is sourced from PubChem (CID 158695870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).