(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride

C51H86Cl5N9O9 — CID 157470626

About (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride

(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride (PubChem CID 157470626) has the molecular formula C51H86Cl5N9O9 and a molecular weight of 1146.57 g/mol. Its IUPAC name is (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride.

Molecular Properties

• Compound Name: (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride
• PubChem CID: 157470626
• Molecular Formula: C51H86Cl5N9O9
• Molecular Weight: 1146.57 g/mol
• Exact Mass: 1143.50
• IUPAC Name: (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride
• SMILES: C.C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C2(Cl)Cl)C1CCCCC1.Cl.NC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C1CCCCC1)C2(Cl)Cl
• InChI: InChI=1S/C27H43Cl2N5O5.C22H34Cl2N4O4.2CH4.ClH/c1-26(2,3)33-25(39)32-19(15-10-5-4-6-11-15)24(38)34-13-16-18(27(16,28)29)20(34)23(37)31-17(21(35)22(30)36)12-14-8-7-9-14;23-22(24)13-10-28(21(32)16(25)12-7-2-1-3-8-12)17(15(13)22)20(31)27-14(18(29)19(26)30)9-11-5-4-6-11;;;/h14-21,35H,4-13H2,1-3H3,(H2,30,36)(H,31,37)(H2,32,33,39);11-18,29H,1-10,25H2,(H2,26,30)(H,27,31);2*1H4;1H/t16-,17?,18-,19-,20-,21?;13-,14?,15-,16-,17-,18?;;;/m00.../s1
• InChIKey: WCUXTKSDAQJKJH-GLEKDSPSSA-N
• XLogP: 4.92
• TPSA: 292.61 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1146.57
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride?

The IUPAC name of (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride (CID 157470626) is (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride.

What is the SMILES notation for (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride?

The canonical SMILES for (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride is C.C.CC(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CC1CCC1)C(O)C(N)=O)C2(Cl)Cl)C1CCCCC1.Cl.NC(=O)C(O)C(CC1CCC1)NC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](N)C1CCCCC1)C2(Cl)Cl.

What is the InChIKey of (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride?

The InChIKey is WCUXTKSDAQJKJH-GLEKDSPSSA-N. The full InChI is InChI=1S/C27H43Cl2N5O5.C22H34Cl2N4O4.2CH4.ClH/c1-26(2,3)33-25(39)32-19(15-10-5-4-6-11-15)24(38)34-13-16-18(27(16,28)29)20(34)23(37)31-17(21(35)22(30)36)12-14-8-7-9-14;23-22(24)13-10-28(21(32)16(25)12-7-2-1-3-8-12)17(15(13)22)20(31)27-14(18(29)19(26)30)9-11-5-4-6-11;;;/h14-21,35H,4-13H2,1-3H3,(H2,30,36)(H,31,37)(H2,32,33,39);11-18,29H,1-10,25H2,(H2,26,30)(H,27,31);2*1H4;1H/t16-,17?,18-,19-,20-,21?;13-,14?,15-,16-,17-,18?;;;/m00.../s1.

What are the key properties of (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride?

(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride has a molecular weight of 1146.57 g/mol, XLogP of 4.92, 17 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-amino-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3-hydroxy-4-oxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-2-cyclohexylacetyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexane-2-carboxamide;methane;hydrochloride is sourced from PubChem (CID 157470626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).