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

C38H54N2O7S — CID 158439170

About 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-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)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 158439170) has the molecular formula C38H54N2O7S and a molecular weight of 682.92 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-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)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• PubChem CID: 158439170
• Molecular Formula: C38H54N2O7S
• Molecular Weight: 682.92 g/mol
• Exact Mass: 682.37
• IUPAC Name: 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-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)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C38H54N2O7S/c1-36(2,3)28(20-26(41)21-38(16-10-7-11-17-38)23-48(46,47)27-12-8-6-9-13-27)35(45)40-22-29-31(37(29,4)5)32(40)30(42)19-25(18-24-14-15-24)33(43)34(39)44/h6,8-9,12-13,24-25,28-29,31-32H,7,10-11,14-23H2,1-5H3,(H2,39,44)/t25?,28-,29?,31+,32-/m1/s1
• InChIKey: BDZJUXALPOGYPA-SMYIZMSRSA-N
• XLogP: 5.34
• TPSA: 148.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.92
LogP ≤ 5	5.34
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)cyclohexyl]-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)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 158439170) is 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-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)cyclohexyl]-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)cyclohexyl]-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)CCCCC1)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)cyclohexyl]-2-tert-butyl-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The InChIKey is BDZJUXALPOGYPA-SMYIZMSRSA-N. The full InChI is InChI=1S/C38H54N2O7S/c1-36(2,3)28(20-26(41)21-38(16-10-7-11-17-38)23-48(46,47)27-12-8-6-9-13-27)35(45)40-22-29-31(37(29,4)5)32(40)30(42)19-25(18-24-14-15-24)33(43)34(39)44/h6,8-9,12-13,24-25,28-29,31-32H,7,10-11,14-23H2,1-5H3,(H2,39,44)/t25?,28-,29?,31+,32-/m1/s1.

What are the key properties of 5-[(1R,2S)-3-[(2S)-5-[1-(benzenesulfonylmethyl)cyclohexyl]-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)cyclohexyl]-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 682.92 g/mol, XLogP of 5.34, 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)cyclohexyl]-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 158439170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).