(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione

C40H65NO7S — CID 58519791

About (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione

(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione (PubChem CID 58519791) has the molecular formula C40H65NO7S and a molecular weight of 716.10 g/mol. Its IUPAC name is (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione
• PubChem CID: 58519791
• Molecular Formula: C40H65NO7S
• Molecular Weight: 716.10 g/mol
• Exact Mass: 715.52
• IUPAC Name: (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione
• SMILES: [2H]C([2H])(C)CC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C40H65NO7S/c1-10-11-15-27(35(45)32(44)20-26-16-17-26)21-31(43)34-33-30(39(33,8)9)24-41(34)36(46)29(37(2,3)4)22-28(42)23-40(18-13-12-14-19-40)25-49(47,48)38(5,6)7/h26-27,29-30,33-34H,10-25H2,1-9H3/t27-,29-,30+,33+,34-/m1/s1/i10D2,12D2,13D2,14D2,18D2,19D2
• InChIKey: DFRKIUWHXRGCPW-CETDCWAVSA-N
• XLogP: 7.35
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.10
LogP ≤ 5	7.35
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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 (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione?

The IUPAC name of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione (CID 58519791) is (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione.

What is the SMILES notation for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione?

The canonical SMILES for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione is [2H]C([2H])(C)CC[C@H](CC(=O)[C@@H]1[C@@H]2[C@H](CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)C([2H])([2H])C([2H])([2H])C([2H])([2H])C([2H])([2H])C1([2H])[2H])C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1.

What is the InChIKey of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione?

The InChIKey is DFRKIUWHXRGCPW-CETDCWAVSA-N. The full InChI is InChI=1S/C40H65NO7S/c1-10-11-15-27(35(45)32(44)20-26-16-17-26)21-31(43)34-33-30(39(33,8)9)24-41(34)36(46)29(37(2,3)4)22-28(42)23-40(18-13-12-14-19-40)25-49(47,48)38(5,6)7/h26-27,29-30,33-34H,10-25H2,1-9H3/t27-,29-,30+,33+,34-/m1/s1/i10D2,12D2,13D2,14D2,18D2,19D2.

What are the key properties of (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione?

(3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione has a molecular weight of 716.10 g/mol, XLogP of 7.35, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)-2,2,3,3,4,4,5,5,6,6-decadeuteriocyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropyl-3-(3,3-dideuteriobutyl)hexane-1,4,5-trione is sourced from PubChem (CID 58519791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).