(3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid

C26H37N5O7 — CID 68663918

About (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid

(3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid (PubChem CID 68663918) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid
• PubChem CID: 68663918
• Molecular Formula: C26H37N5O7
• Molecular Weight: 531.61 g/mol
• Exact Mass: 531.27
• IUPAC Name: (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)O)CN(C(=O)O)C2)nnn1-c1ccc(OC)cc1
• InChI: InChI=1S/C26H37N5O7/c1-17(2)14-30(20-13-18(25(33)34)15-29(16-20)26(35)36)24(32)23-22(7-5-6-12-37-3)31(28-27-23)19-8-10-21(38-4)11-9-19/h8-11,17-18,20H,5-7,12-16H2,1-4H3,(H,33,34)(H,35,36)/t18-,20+/m1/s1
• InChIKey: VRLIBPCSMGJKBX-QUCCMNQESA-N
• XLogP: 2.80
• TPSA: 147.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid?

The IUPAC name of (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid (CID 68663918) is (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid.

What is the SMILES notation for (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid?

The canonical SMILES for (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)O)CN(C(=O)O)C2)nnn1-c1ccc(OC)cc1.

What is the InChIKey of (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid?

The InChIKey is VRLIBPCSMGJKBX-QUCCMNQESA-N. The full InChI is InChI=1S/C26H37N5O7/c1-17(2)14-30(20-13-18(25(33)34)15-29(16-20)26(35)36)24(32)23-22(7-5-6-12-37-3)31(28-27-23)19-8-10-21(38-4)11-9-19/h8-11,17-18,20H,5-7,12-16H2,1-4H3,(H,33,34)(H,35,36)/t18-,20+/m1/s1.

What are the key properties of (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid?

(3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid has a molecular weight of 531.61 g/mol, XLogP of 2.80, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[5-(4-methoxybutyl)-1-(4-methoxyphenyl)triazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 68663918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).