tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate

C61H89F4N3O12 — CID 159210989

About tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate

tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate (PubChem CID 159210989) has the molecular formula C61H89F4N3O12 and a molecular weight of 1132.38 g/mol. Its IUPAC name is tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate.

Molecular Properties

• Compound Name: tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
• PubChem CID: 159210989
• Molecular Formula: C61H89F4N3O12
• Molecular Weight: 1132.38 g/mol
• Exact Mass: 1131.64
• IUPAC Name: tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate
• SMILES: CC(=O)C(=O)[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)CC1CC1.CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCC(F)(F)CC1
• InChI: InChI=1S/C31H45F2NO6.C30H44F2N2O6/c1-17(35)27(38)20(13-18-7-8-18)14-23(36)26-25-22(30(25,5)6)16-34(26)28(39)21(15-24(37)40-29(2,3)4)19-9-11-31(32,33)12-10-19;1-28(2,3)40-22(36)14-19(17-8-10-30(31,32)11-9-17)27(39)34-15-20-23(29(20,4)5)24(34)21(35)13-18(12-16-6-7-16)25(37)26(33)38/h18-22,25-26H,7-16H2,1-6H3;16-20,23-24H,6-15H2,1-5H3,(H2,33,38)/t20-,21-,22-,25-,26+;18-,19+,20+,23+,24-/m01/s1
• InChIKey: KQMJOAJIUWFEIG-WUZQNDNGSA-N
• XLogP: 9.25
• TPSA: 221.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.38
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate?

The IUPAC name of tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate (CID 159210989) is tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate.

What is the SMILES notation for tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate?

The canonical SMILES for tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate is CC(=O)C(=O)[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)OC(C)(C)C)C1CCC(F)(F)CC1)C2(C)C)CC1CC1.CC(C)(C)OC(=O)C[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)C[C@@H](CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCC(F)(F)CC1.

What is the InChIKey of tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate?

The InChIKey is KQMJOAJIUWFEIG-WUZQNDNGSA-N. The full InChI is InChI=1S/C31H45F2NO6.C30H44F2N2O6/c1-17(35)27(38)20(13-18-7-8-18)14-23(36)26-25-22(30(25,5)6)16-34(26)28(39)21(15-24(37)40-29(2,3)4)19-9-11-31(32,33)12-10-19;1-28(2,3)40-22(36)14-19(17-8-10-30(31,32)11-9-17)27(39)34-15-20-23(29(20,4)5)24(34)21(35)13-18(12-16-6-7-16)25(37)26(33)38/h18-22,25-26H,7-16H2,1-6H3;16-20,23-24H,6-15H2,1-5H3,(H2,33,38)/t20-,21-,22-,25-,26+;18-,19+,20+,23+,24-/m01/s1.

What are the key properties of tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate?

tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate has a molecular weight of 1132.38 g/mol, XLogP of 9.25, 22 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3R)-5-amino-3-(cyclopropylmethyl)-4,5-dioxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate;tert-butyl (3S)-4-[(1R,2S,5S)-2-[(3S)-3-(cyclopropylmethyl)-4,5-dioxohexanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-3-yl]-3-(4,4-difluorocyclohexyl)-4-oxobutanoate is sourced from PubChem (CID 159210989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).