5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

C36H58N2O7S — CID 158376744

About 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide

5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (PubChem CID 158376744) has the molecular formula C36H58N2O7S and a molecular weight of 662.93 g/mol. Its IUPAC name is 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• PubChem CID: 158376744
• Molecular Formula: C36H58N2O7S
• Molecular Weight: 662.93 g/mol
• Exact Mass: 662.40
• IUPAC Name: 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide
• SMILES: CC(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)CS(=O)(=O)C(C)(C)C
• InChI: InChI=1S/C36H58N2O7S/c1-21(2)25(20-46(44,45)35(3,4)5)16-26(39)18-27(23-11-9-8-10-12-23)34(43)38-19-28-30(36(28,6)7)31(38)29(40)17-24(15-22-13-14-22)32(41)33(37)42/h21-25,27-28,30-31H,8-20H2,1-7H3,(H2,37,42)/t24?,25-,27+,28?,30+,31-/m1/s1
• InChIKey: LMVJLBXEJHRIHW-AOEHOSHUSA-N
• XLogP: 4.93
• TPSA: 148.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 16
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.93
LogP ≤ 5	4.93
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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide (CID 158376744) is 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is CC(C)[C@H](CC(=O)C[C@H](C(=O)N1CC2[C@@H]([C@H]1C(=O)CC(CC1CC1)C(=O)C(N)=O)C2(C)C)C1CCCCC1)CS(=O)(=O)C(C)(C)C.

What is the InChIKey of 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

The InChIKey is LMVJLBXEJHRIHW-AOEHOSHUSA-N. The full InChI is InChI=1S/C36H58N2O7S/c1-21(2)25(20-46(44,45)35(3,4)5)16-26(39)18-27(23-11-9-8-10-12-23)34(43)38-19-28-30(36(28,6)7)31(38)29(40)17-24(15-22-13-14-22)32(41)33(37)42/h21-25,27-28,30-31H,8-20H2,1-7H3,(H2,37,42)/t24?,25-,27+,28?,30+,31-/m1/s1.

What are the key properties of 5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide?

5-[(1R,2S)-3-[(2S,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide has a molecular weight of 662.93 g/mol, XLogP of 4.93, 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,6S)-6-(tert-butylsulfonylmethyl)-2-cyclohexyl-7-methyl-4-oxooctanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)-2,5-dioxopentanamide is sourced from PubChem (CID 158376744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).