3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid

C28H42F3N3O6 — CID 10370854

About 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid

3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid (PubChem CID 10370854) has the molecular formula C28H42F3N3O6 and a molecular weight of 573.65 g/mol. Its IUPAC name is 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid.

Molecular Properties

• Compound Name: 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid
• PubChem CID: 10370854
• Molecular Formula: C28H42F3N3O6
• Molecular Weight: 573.65 g/mol
• Exact Mass: 573.30
• IUPAC Name: 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid
• SMILES: CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)O)C2(C)C)C1CCCCC1
• InChI: InChI=1S/C28H42F3N3O6/c1-26(2,3)13-18(35)33-20(15-9-7-6-8-10-15)24(38)34-14-16-19(27(16,4)5)21(34)23(37)32-17(22(36)25(39)40)11-12-28(29,30)31/h15-17,19-21H,6-14H2,1-5H3,(H,32,37)(H,33,35)(H,39,40)/t16-,17?,19-,20-,21-/m0/s1
• InChIKey: ADOWEYMVAQTJBO-CMFUAUOHSA-N
• XLogP: 3.45
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.65
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid?

The IUPAC name of 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid (CID 10370854) is 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid.

What is the SMILES notation for 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid?

The canonical SMILES for 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid is CC(C)(C)CC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(CCC(F)(F)F)C(=O)C(=O)O)C2(C)C)C1CCCCC1.

What is the InChIKey of 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid?

The InChIKey is ADOWEYMVAQTJBO-CMFUAUOHSA-N. The full InChI is InChI=1S/C28H42F3N3O6/c1-26(2,3)13-18(35)33-20(15-9-7-6-8-10-15)24(38)34-14-16-19(27(16,4)5)21(34)23(37)32-17(22(36)25(39)40)11-12-28(29,30)31/h15-17,19-21H,6-14H2,1-5H3,(H,32,37)(H,33,35)(H,39,40)/t16-,17?,19-,20-,21-/m0/s1.

What are the key properties of 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid?

3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid has a molecular weight of 573.65 g/mol, XLogP of 3.45, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[(1R,2S,5S)-3-[(2S)-2-cyclohexyl-2-(3,3-dimethylbutanoylamino)acetyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carbonyl]amino]-6,6,6-trifluoro-2-oxohexanoic acid is sourced from PubChem (CID 10370854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).