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

C37H54N2O6S — CID 158718242

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

5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 158718242) has the molecular formula C37H54N2O6S and a molecular weight of 654.91 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• PubChem CID: 158718242
• Molecular Formula: C37H54N2O6S
• Molecular Weight: 654.91 g/mol
• Exact Mass: 654.37
• IUPAC Name: 5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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(CSCc2ccco2)CCCCC1)C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C
• InChI: InChI=1S/C37H54N2O6S/c1-35(2,3)27(18-25(40)19-37(13-7-6-8-14-37)22-46-21-26-10-9-15-45-26)34(44)39-20-28-30(36(28,4)5)31(39)29(41)17-24(16-23-11-12-23)32(42)33(38)43/h9-10,15,23-24,27-28,30-31H,6-8,11-14,16-22H2,1-5H3,(H2,38,43)/t24?,27-,28?,30+,31-/m1/s1
• InChIKey: QJDCYLBVFYMRMN-HCCXINNVSA-N
• XLogP: 6.39
• TPSA: 127.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.91
LogP ≤ 5	6.39
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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 158718242) is 5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-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(CSCc2ccco2)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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The InChIKey is QJDCYLBVFYMRMN-HCCXINNVSA-N. The full InChI is InChI=1S/C37H54N2O6S/c1-35(2,3)27(18-25(40)19-37(13-7-6-8-14-37)22-46-21-26-10-9-15-45-26)34(44)39-20-28-30(36(28,4)5)31(39)29(41)17-24(16-23-11-12-23)32(42)33(38)43/h9-10,15,23-24,27-28,30-31H,6-8,11-14,16-22H2,1-5H3,(H2,38,43)/t24?,27-,28?,30+,31-/m1/s1.

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

5-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide has a molecular weight of 654.91 g/mol, XLogP of 6.39, 16 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)-2-tert-butyl-5-[1-(furan-2-ylmethylsulfanylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 158718242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).