(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione

C42H67NO8S — CID 58132729

About (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione

(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione (PubChem CID 58132729) has the molecular formula C42H67NO8S and a molecular weight of 746.06 g/mol. Its IUPAC name is (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione.

Molecular Properties

• Compound Name: (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
• PubChem CID: 58132729
• Molecular Formula: C42H67NO8S
• Molecular Weight: 746.06 g/mol
• Exact Mass: 745.46
• IUPAC Name: (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione
• SMILES: CCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C3(C)CCOCC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1
• InChI: InChI=1S/C42H67NO8S/c1-8-9-13-29(37(47)34(46)22-28-14-15-28)23-33(45)36-35-32(40(35,5)6)26-43(36)38(48)31(39(2,3)4)24-30(44)25-42(16-11-10-12-17-42)27-52(49,50)41(7)18-20-51-21-19-41/h28-29,31-32,35-36H,8-27H2,1-7H3/t29-,31-,32?,35+,36-/m1/s1
• InChIKey: XVRAHQAPRUQQRF-KOSXZSFMSA-N
• XLogP: 7.12
• TPSA: 131.96 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	746.06
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione (CID 58132729) is (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione.

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

The canonical SMILES for (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione is CCCC[C@H](CC(=O)[C@@H]1[C@@H]2C(CN1C(=O)[C@@H](CC(=O)CC1(CS(=O)(=O)C3(C)CCOCC3)CCCCC1)C(C)(C)C)C2(C)C)C(=O)C(=O)CC1CC1.

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

The InChIKey is XVRAHQAPRUQQRF-KOSXZSFMSA-N. The full InChI is InChI=1S/C42H67NO8S/c1-8-9-13-29(37(47)34(46)22-28-14-15-28)23-33(45)36-35-32(40(35,5)6)26-43(36)38(48)31(39(2,3)4)24-30(44)25-42(16-11-10-12-17-42)27-52(49,50)41(7)18-20-51-21-19-41/h28-29,31-32,35-36H,8-27H2,1-7H3/t29-,31-,32?,35+,36-/m1/s1.

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

(3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione has a molecular weight of 746.06 g/mol, XLogP of 7.12, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-butyl-1-[(1R,2S)-3-[(2S)-2-tert-butyl-5-[1-[(4-methyloxan-4-yl)sulfonylmethyl]cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexan-2-yl]-6-cyclopropylhexane-1,4,5-trione is sourced from PubChem (CID 58132729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).