5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

C35H48N2O7S — CID 157190598

About 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 157190598) has the molecular formula C35H48N2O7S and a molecular weight of 640.84 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.

Molecular Properties

• Compound Name: 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• PubChem CID: 157190598
• Molecular Formula: C35H48N2O7S
• Molecular Weight: 640.84 g/mol
• Exact Mass: 640.32
• IUPAC Name: 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• SMILES: CC(C)(C)[C@H](CC(=O)CC1(CS(=O)(=O)c2ccccc2)CC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C35H48N2O7S/c1-33(2,3)25(17-23(38)18-35(13-14-35)20-45(43,44)24-9-7-6-8-10-24)32(42)37-19-26-28(34(26,4)5)29(37)27(39)16-22(15-21-11-12-21)30(40)31(36)41/h6-10,21-22,25-26,28-29H,11-20H2,1-5H3,(H2,36,41)/t22?,25-,26?,28+,29-/m1/s1
• InChIKey: AYMMZOHHDDTJJO-SQANZTPNSA-N
• XLogP: 4.16
• TPSA: 148.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.84
LogP ≤ 5	4.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The IUPAC name of 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 157190598) is 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide.

What is the SMILES notation for 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The canonical SMILES for 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is CC(C)(C)[C@H](CC(=O)CC1(CS(=O)(=O)c2ccccc2)CC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C.

What is the InChIKey of 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The InChIKey is AYMMZOHHDDTJJO-SQANZTPNSA-N. The full InChI is InChI=1S/C35H48N2O7S/c1-33(2,3)25(17-23(38)18-35(13-14-35)20-45(43,44)24-9-7-6-8-10-24)32(42)37-19-26-28(34(26,4)5)29(37)27(39)16-22(15-21-11-12-21)30(40)31(36)41/h6-10,21-22,25-26,28-29H,11-20H2,1-5H3,(H2,36,41)/t22?,25-,26?,28+,29-/m1/s1.

What are the key properties of 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide has a molecular weight of 640.84 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclopropyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 157190598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).