[2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

C56H88Cl4N10O12 — CID 161059270

About [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide

[2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 161059270) has the molecular formula C56H88Cl4N10O12 and a molecular weight of 1235.19 g/mol. Its IUPAC name is [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 161059270
• Molecular Formula: C56H88Cl4N10O12
• Molecular Weight: 1235.19 g/mol
• Exact Mass: 1232.53
• IUPAC Name: [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: CC(=O)OCC(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)C(C)(C)C)C(C)(C)C.CC(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)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C29H45Cl2N5O7.C27H43Cl2N5O5/c1-14(37)43-13-18(27(2,3)4)34-26(42)35-22(28(5,6)7)25(41)36-12-16-19(29(16,30)31)20(36)24(40)33-17(21(38)23(32)39)11-15-9-8-10-15;1-13(25(2,3)4)31-24(39)33-20(26(5,6)7)23(38)34-12-15-17(27(15,28)29)18(34)22(37)32-16(19(35)21(30)36)11-14-9-8-10-14/h15-20,22H,8-13H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42);13-18,20H,8-12H2,1-7H3,(H2,30,36)(H,32,37)(H2,31,33,39)/t16-,17?,18?,19-,20-,22+;13?,15-,16?,17-,18-,20+/m00/s1
• InChIKey: UDEIFUANAFWPPI-RXLKDWNJSA-N
• XLogP: 4.53
• TPSA: 327.70 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1235.19
LogP ≤ 5	4.53
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 161059270) is [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is CC(=O)OCC(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)C(C)(C)C)C(C)(C)C.CC(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)C(C)(C)C)C(C)(C)C.

What is the InChIKey of [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is UDEIFUANAFWPPI-RXLKDWNJSA-N. The full InChI is InChI=1S/C29H45Cl2N5O7.C27H43Cl2N5O5/c1-14(37)43-13-18(27(2,3)4)34-26(42)35-22(28(5,6)7)25(41)36-12-16-19(29(16,30)31)20(36)24(40)33-17(21(38)23(32)39)11-15-9-8-10-15;1-13(25(2,3)4)31-24(39)33-20(26(5,6)7)23(38)34-12-15-17(27(15,28)29)18(34)22(37)32-16(19(35)21(30)36)11-14-9-8-10-14/h15-20,22H,8-13H2,1-7H3,(H2,32,39)(H,33,40)(H2,34,35,42);13-18,20H,8-12H2,1-7H3,(H2,30,36)(H,32,37)(H2,31,33,39)/t16-,17?,18?,19-,20-,22+;13?,15-,16?,17-,18-,20+/m00/s1.

What are the key properties of [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide?

[2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 1235.19 g/mol, XLogP of 4.53, 20 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(2S)-1-[(1S,2S,5R)-2-[(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)carbamoyl]-6,6-dichloro-3-azabicyclo[3.1.0]hexan-3-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamoylamino]-3,3-dimethylbutyl] acetate;(1S,2S,5R)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-6,6-dichloro-3-[(2S)-2-(3,3-dimethylbutan-2-ylcarbamoylamino)-3,3-dimethylbutanoyl]-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 161059270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).