2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid

C29H39N3O5 — CID 122548979

About 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid

2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid (PubChem CID 122548979) has the molecular formula C29H39N3O5 and a molecular weight of 509.65 g/mol. Its IUPAC name is 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid.

Molecular Properties

• Compound Name: 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid
• PubChem CID: 122548979
• Molecular Formula: C29H39N3O5
• Molecular Weight: 509.65 g/mol
• Exact Mass: 509.29
• IUPAC Name: 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid
• SMILES: CC(=O)C(=O)N(c1ccccc1NC(=O)C(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CC(C)C[C@@H](C1)C2
• InChI: InChI=1S/C29H39N3O5/c1-17-10-19-12-20(11-17)14-23(13-19)31-21-6-5-7-22(31)16-24(15-21)32(28(35)18(2)33)26-9-4-3-8-25(26)30-27(34)29(36)37/h3-4,8-9,17,19-24H,5-7,10-16H2,1-2H3,(H,30,34)(H,36,37)/t17?,19-,20+,21-,22+,23?,24?
• InChIKey: DJQHXFBVEBTPPI-LYZSVUSLSA-N
• XLogP: 4.23
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.65
LogP ≤ 5	4.23
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid?

The IUPAC name of 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid (CID 122548979) is 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid.

What is the SMILES notation for 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid?

The canonical SMILES for 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid is CC(=O)C(=O)N(c1ccccc1NC(=O)C(=O)O)C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CC(C)C[C@@H](C1)C2.

What is the InChIKey of 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid?

The InChIKey is DJQHXFBVEBTPPI-LYZSVUSLSA-N. The full InChI is InChI=1S/C29H39N3O5/c1-17-10-19-12-20(11-17)14-23(13-19)31-21-6-5-7-22(31)16-24(15-21)32(28(35)18(2)33)26-9-4-3-8-25(26)30-27(34)29(36)37/h3-4,8-9,17,19-24H,5-7,10-16H2,1-2H3,(H,30,34)(H,36,37)/t17?,19-,20+,21-,22+,23?,24?.

What are the key properties of 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid?

2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid has a molecular weight of 509.65 g/mol, XLogP of 4.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[(1S,5R)-9-[(1R,5S)-7-methyl-3-bicyclo[3.3.1]nonanyl]-9-azabicyclo[3.3.1]nonan-3-yl]-(2-oxopropanoyl)amino]anilino]-2-oxoacetic acid is sourced from PubChem (CID 122548979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).