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

C43H67NO7S — CID 58132606

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

(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (PubChem CID 58132606) has the molecular formula C43H67NO7S and a molecular weight of 742.08 g/mol. Its IUPAC name is (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
• PubChem CID: 58132606
• Molecular Formula: C43H67NO7S
• Molecular Weight: 742.08 g/mol
• Exact Mass: 741.46
• IUPAC Name: (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione
• SMILES: C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)CC1CC1
• InChI: InChI=1S/C43H67NO7S/c1-8-9-16-34(46)38(48)30(23-29-17-18-29)24-35(47)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4/h8,29-30,32-33,36-37H,1,9-28H2,2-7H3/t30-,32-,33?,36+,37-/m1/s1
• InChIKey: WPPZDULNGBXDPB-VNCYVMJRSA-N
• XLogP: 8.05
• TPSA: 122.73 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	742.08
LogP ≤ 5	8.05
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 (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione?

The IUPAC name of (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione (CID 58132606) is (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione.

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

The canonical SMILES for (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is C=CCCC(=O)C(=O)[C@@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C(C)(C)C)CCCCC1)C1(C)CCCCC1)C2(C)C)CC1CC1.

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

The InChIKey is WPPZDULNGBXDPB-VNCYVMJRSA-N. The full InChI is InChI=1S/C43H67NO7S/c1-8-9-16-34(46)38(48)30(23-29-17-18-29)24-35(47)37-36-33(41(36,5)6)27-44(37)39(49)32(42(7)19-12-10-13-20-42)25-31(45)26-43(21-14-11-15-22-43)28-52(50,51)40(2,3)4/h8,29-30,32-33,36-37H,1,9-28H2,2-7H3/t30-,32-,33?,36+,37-/m1/s1.

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

(3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione has a molecular weight of 742.08 g/mol, XLogP of 8.05, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-1-[(1R,2S)-3-[(2S)-5-[1-(tert-butylsulfonylmethyl)cyclohexyl]-2-(1-methylcyclohexyl)-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-3-(cyclopropylmethyl)non-8-ene-1,4,5-trione is sourced from PubChem (CID 58132606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).