1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione

C39H63NO7S — CID 158718244

About 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione

1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione (PubChem CID 158718244) has the molecular formula C39H63NO7S and a molecular weight of 690.00 g/mol. Its IUPAC name is 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione.

Molecular Properties

• Compound Name: 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
• PubChem CID: 158718244
• Molecular Formula: C39H63NO7S
• Molecular Weight: 690.00 g/mol
• Exact Mass: 689.43
• IUPAC Name: 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione
• SMILES: C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C
• InChI: InChI=1S/C39H63NO7S/c1-11-13-18-30(42)34(44)26(17-12-2)21-31(43)33-32-29(38(32,9)10)24-40(33)35(45)28(36(3,4)5)22-27(41)23-39(19-15-14-16-20-39)25-48(46,47)37(6,7)8/h11,26,28-29,32-33H,1,12-25H2,2-10H3/t26?,28-,29?,32+,33-/m1/s1
• InChIKey: OVDWHGRRBRFWBL-TVZGZZPLSA-N
• XLogP: 7.12
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.00
LogP ≤ 5	7.12
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione?

The IUPAC name of 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione (CID 158718244) is 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione.

What is the SMILES notation for 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione?

The canonical SMILES for 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)C(CCC)CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C(C)(C)C)C2(C)C.

What is the InChIKey of 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione?

The InChIKey is OVDWHGRRBRFWBL-TVZGZZPLSA-N. The full InChI is InChI=1S/C39H63NO7S/c1-11-13-18-30(42)34(44)26(17-12-2)21-31(43)33-32-29(38(32,9)10)24-40(33)35(45)28(36(3,4)5)22-27(41)23-39(19-15-14-16-20-39)25-48(46,47)37(6,7)8/h11,26,28-29,32-33H,1,12-25H2,2-10H3/t26?,28-,29?,32+,33-/m1/s1.

What are the key properties of 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione?

1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione has a molecular weight of 690.00 g/mol, XLogP of 7.12, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-propylnon-8-ene-1,4,5-trione is sourced from PubChem (CID 158718244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).