(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

C29H49NO4 — CID 58519808

About (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid

(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (PubChem CID 58519808) has the molecular formula C29H49NO4 and a molecular weight of 475.71 g/mol. Its IUPAC name is (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

Molecular Properties

• Compound Name: (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• PubChem CID: 58519808
• Molecular Formula: C29H49NO4
• Molecular Weight: 475.71 g/mol
• Exact Mass: 475.37
• IUPAC Name: (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid
• SMILES: CC(C)(C)CCC1(CC(=O)C[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)O)C3(C)C)C(C)(C)C)CCCCC1
• InChI: InChI=1S/C29H49NO4/c1-26(2,3)14-15-29(12-10-9-11-13-29)17-19(31)16-20(27(4,5)6)24(32)30-18-21-22(28(21,7)8)23(30)25(33)34/h20-23H,9-18H2,1-8H3,(H,33,34)/t20-,21+,22+,23+/m1/s1
• InChIKey: GSCFPCPPTZRQAN-LDVJMBRRSA-N
• XLogP: 6.34
• TPSA: 74.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.71
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The IUPAC name of (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid (CID 58519808) is (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid.

What is the SMILES notation for (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The canonical SMILES for (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is CC(C)(C)CCC1(CC(=O)C[C@H](C(=O)N2C[C@H]3[C@@H]([C@H]2C(=O)O)C3(C)C)C(C)(C)C)CCCCC1.

What is the InChIKey of (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

The InChIKey is GSCFPCPPTZRQAN-LDVJMBRRSA-N. The full InChI is InChI=1S/C29H49NO4/c1-26(2,3)14-15-29(12-10-9-11-13-29)17-19(31)16-20(27(4,5)6)24(32)30-18-21-22(28(21,7)8)23(30)25(33)34/h20-23H,9-18H2,1-8H3,(H,33,34)/t20-,21+,22+,23+/m1/s1.

What are the key properties of (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid?

(1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid has a molecular weight of 475.71 g/mol, XLogP of 6.34, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S,5S)-3-[(2S)-2-tert-butyl-5-[1-(3,3-dimethylbutyl)cyclohexyl]-4-oxopentanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxylic acid is sourced from PubChem (CID 58519808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).