(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride

C78H125ClN14O17 — CID 160953254

About (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride (PubChem CID 160953254) has the molecular formula C78H125ClN14O17 and a molecular weight of 1566.39 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
• PubChem CID: 160953254
• Molecular Formula: C78H125ClN14O17
• Molecular Weight: 1566.39 g/mol
• Exact Mass: 1564.90
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride
• SMILES: CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.CNC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C.CNC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(O)C(=O)NC)C2(C)C)C(C)(C)C.Cl
• InChI: InChI=1S/C30H43N5O8.C25H43N5O5.C23H38N4O4.ClH/c1-29(2,3)24(33-28(40)43-18-12-10-17(11-13-18)35(41)42)27(39)34-15-19-21(30(19,4)5)22(34)25(37)32-20(14-16-8-7-9-16)23(36)26(38)31-6;1-24(2,3)19(29-23(35)27-7)22(34)30-12-14-16(25(14,4)5)17(30)20(32)28-15(11-13-9-8-10-13)18(31)21(33)26-6;1-22(2,3)18(24)21(31)27-11-13-15(23(13,4)5)16(27)19(29)26-14(10-12-8-7-9-12)17(28)20(30)25-6;/h10-13,16,19-24,36H,7-9,14-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,40);13-19,31H,8-12H2,1-7H3,(H,26,33)(H,28,32)(H2,27,29,35);12-16,18H,7-11,24H2,1-6H3,(H,25,30)(H,26,29);1H/t19-,20?,21-,22-,23?,24+;14-,15?,16-,17-,18?,19+;13-,14?,15-,16-,18+;/m000./s1
• InChIKey: YDKKWIBNKOQLEH-KKWOKZLRSA-N
• XLogP: 4.21
• TPSA: 441.68 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 25
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1566.39
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride (CID 160953254) is (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride is CNC(=O)C(=O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C(C)(C)C)C2(C)C.CNC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](NC(=O)Oc1ccc([N+](=O)[O-])cc1)C(C)(C)C)C2(C)C.CNC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(O)C(=O)NC)C2(C)C)C(C)(C)C.Cl.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride?

The InChIKey is YDKKWIBNKOQLEH-KKWOKZLRSA-N. The full InChI is InChI=1S/C30H43N5O8.C25H43N5O5.C23H38N4O4.ClH/c1-29(2,3)24(33-28(40)43-18-12-10-17(11-13-18)35(41)42)27(39)34-15-19-21(30(19,4)5)22(34)25(37)32-20(14-16-8-7-9-16)23(36)26(38)31-6;1-24(2,3)19(29-23(35)27-7)22(34)30-12-14-16(25(14,4)5)17(30)20(32)28-15(11-13-9-8-10-13)18(31)21(33)26-6;1-22(2,3)18(24)21(31)27-11-13-15(23(13,4)5)16(27)19(29)26-14(10-12-8-7-9-12)17(28)20(30)25-6;/h10-13,16,19-24,36H,7-9,14-15H2,1-6H3,(H,31,38)(H,32,37)(H,33,40);13-19,31H,8-12H2,1-7H3,(H,26,33)(H,28,32)(H2,27,29,35);12-16,18H,7-11,24H2,1-6H3,(H,25,30)(H,26,29);1H/t19-,20?,21-,22-,23?,24+;14-,15?,16-,17-,18?,19+;13-,14?,15-,16-,18+;/m000./s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride?

(1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride has a molecular weight of 1566.39 g/mol, XLogP of 4.21, 25 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-N-[1-cyclobutyl-4-(methylamino)-3,4-dioxobutan-2-yl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1R,2S,5S)-N-[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]-3-[(2S)-3,3-dimethyl-2-(methylcarbamoylamino)butanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;(4-nitrophenyl) N-[(2S)-1-[(1R,2S,5S)-2-[[1-cyclobutyl-3-hydroxy-4-(methylamino)-4-oxobutan-2-yl]carbamoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate;hydrochloride is sourced from PubChem (CID 160953254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).