methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

C20H35N3O4 — CID 88949904

About methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate

methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 88949904) has the molecular formula C20H35N3O4 and a molecular weight of 384.54 g/mol. Its IUPAC name is methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
• PubChem CID: 88949904
• Molecular Formula: C20H35N3O4
• Molecular Weight: 384.54 g/mol
• Exact Mass: 384.28
• IUPAC Name: methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate
• SMILES: [2H]C([2H])([2H])C1(C)[C@@H]2[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]21
• InChI: InChI=1S/C20H35N3O4/c1-18(2,3)14(21-17(26)22-19(4,5)6)15(24)23-10-11-12(20(11,7)8)13(23)16(25)27-9/h11-14H,10H2,1-9H3,(H2,21,22,26)/t11-,12-,13-,14+/m0/s1/i7D3/t11-,12-,13-,14+,20?
• InChIKey: BOAWSIPWPIUQLQ-YSJDLNRPSA-N
• XLogP: 2.15
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.54
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The IUPAC name of methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate (CID 88949904) is methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate.

What is the SMILES notation for methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The canonical SMILES for methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is [2H]C([2H])([2H])C1(C)[C@@H]2[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)NC(C)(C)C)C(C)(C)C)C[C@@H]21.

What is the InChIKey of methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?

The InChIKey is BOAWSIPWPIUQLQ-YSJDLNRPSA-N. The full InChI is InChI=1S/C20H35N3O4/c1-18(2,3)14(21-17(26)22-19(4,5)6)15(24)23-10-11-12(20(11,7)8)13(23)16(25)27-9/h11-14H,10H2,1-9H3,(H2,21,22,26)/t11-,12-,13-,14+/m0/s1/i7D3/t11-,12-,13-,14+,20?.

What are the key properties of methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate?

methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 384.54 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,2S,5S)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6-methyl-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 88949904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).