(1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

C27H45N5O5 — CID 88949899

About (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide

(1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (PubChem CID 88949899) has the molecular formula C27H45N5O5 and a molecular weight of 537.80 g/mol. Its IUPAC name is (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

Molecular Properties

• Compound Name: (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• PubChem CID: 88949899
• Molecular Formula: C27H45N5O5
• Molecular Weight: 537.80 g/mol
• Exact Mass: 537.46
• IUPAC Name: (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide
• SMILES: [2H]C([2H])([2H])C(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C2(C)C([2H])([2H])[2H])C(C)(C)C([2H])([2H])[2H]
• InChI: InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1/i1D3,4D3,7D3,9D2,10D2,11D2,12D2,14D/t15-,16?,17-,18-,20+,27?
• InChIKey: LHHCSNFAOIFYRV-GJFFHCSYSA-N
• XLogP: 1.71
• TPSA: 150.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.80
LogP ≤ 5	1.71
H-Bond Donors ≤ 5	4
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 (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The IUPAC name of (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide (CID 88949899) is (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide.

What is the SMILES notation for (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The canonical SMILES for (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is [2H]C([2H])([2H])C(C)(C)NC(=O)N[C@H](C(=O)N1C[C@H]2[C@@H]([C@H]1C(=O)NC(C(=O)C(N)=O)C([2H])([2H])C1([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C2(C)C([2H])([2H])[2H])C(C)(C)C([2H])([2H])[2H].

What is the InChIKey of (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

The InChIKey is LHHCSNFAOIFYRV-GJFFHCSYSA-N. The full InChI is InChI=1S/C27H45N5O5/c1-25(2,3)20(30-24(37)31-26(4,5)6)23(36)32-13-15-17(27(15,7)8)18(32)22(35)29-16(19(33)21(28)34)12-14-10-9-11-14/h14-18,20H,9-13H2,1-8H3,(H2,28,34)(H,29,35)(H2,30,31,37)/t15-,16?,17-,18-,20+/m0/s1/i1D3,4D3,7D3,9D2,10D2,11D2,12D2,14D/t15-,16?,17-,18-,20+,27?.

What are the key properties of (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide?

(1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide has a molecular weight of 537.80 g/mol, XLogP of 1.71, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-N-[4-amino-1,1-dideuterio-1-(1,2,2,3,3,4,4-heptadeuteriocyclobutyl)-3,4-dioxobutan-2-yl]-6-methyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-6-(trideuteriomethyl)-3-azabicyclo[3.1.0]hexane-2-carboxamide is sourced from PubChem (CID 88949899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).