5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide

C29H48N4O5 — CID 158691525

About 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide

5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide (PubChem CID 158691525) has the molecular formula C29H48N4O5 and a molecular weight of 538.76 g/mol. Its IUPAC name is 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide
• PubChem CID: 158691525
• Molecular Formula: C29H48N4O5
• Molecular Weight: 538.76 g/mol
• Exact Mass: 538.40
• IUPAC Name: 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide
• 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)CC(CC1CC(C)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C([2H])([2H])[2H]
• InChI: InChI=1S/C29H48N4O5/c1-15-10-16(11-15)12-17(22(35)24(30)36)13-19(34)21-20-18(29(20,8)9)14-33(21)25(37)23(27(2,3)4)31-26(38)32-28(5,6)7/h15-18,20-21,23H,10-14H2,1-9H3,(H2,30,36)(H2,31,32,38)/t15?,16?,17?,18-,20-,21+,23+/m0/s1/i2D3,5D3
• InChIKey: OEQFPUYDOHEFDA-WMURAHHWSA-N
• XLogP: 3.05
• TPSA: 138.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.76
LogP ≤ 5	3.05
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 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide?

The IUPAC name of 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide (CID 158691525) is 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide?

The canonical SMILES for 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide 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)CC(CC1CC(C)C1)C(=O)C(N)=O)C2(C)C)C(C)(C)C([2H])([2H])[2H].

What is the InChIKey of 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide?

The InChIKey is OEQFPUYDOHEFDA-WMURAHHWSA-N. The full InChI is InChI=1S/C29H48N4O5/c1-15-10-16(11-15)12-17(22(35)24(30)36)13-19(34)21-20-18(29(20,8)9)14-33(21)25(37)23(27(2,3)4)31-26(38)32-28(5,6)7/h15-18,20-21,23H,10-14H2,1-9H3,(H2,30,36)(H2,31,32,38)/t15?,16?,17?,18-,20-,21+,23+/m0/s1/i2D3,5D3.

What are the key properties of 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide?

5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide has a molecular weight of 538.76 g/mol, XLogP of 3.05, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S,5S)-6,6-dimethyl-3-[(2S)-4,4,4-trideuterio-3,3-dimethyl-2-[(1,1,1-trideuterio-2-methylpropan-2-yl)carbamoylamino]butanoyl]-3-azabicyclo[3.1.0]hexan-2-yl]-3-[(3-methylcyclobutyl)methyl]-2,5-dioxopentanamide is sourced from PubChem (CID 158691525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).