(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid

C26H37N5O6 — CID 123842935

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

(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid (PubChem CID 123842935) has the molecular formula C26H37N5O6 and a molecular weight of 515.61 g/mol. Its IUPAC name is (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
• PubChem CID: 123842935
• Molecular Formula: C26H37N5O6
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.27
• IUPAC Name: (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CN(C(=O)O)C[C@](C)(C(=O)O)C2)nnn1-c1ccccc1
• InChI: InChI=1S/C26H37N5O6/c1-18(2)15-30(20-14-26(3,24(33)34)17-29(16-20)25(35)36)23(32)22-21(12-8-9-13-37-4)31(28-27-22)19-10-6-5-7-11-19/h5-7,10-11,18,20H,8-9,12-17H2,1-4H3,(H,33,34)(H,35,36)/t20-,26+/m0/s1
• InChIKey: QRGAIHBACWPJNJ-RXFWQSSRSA-N
• XLogP: 3.18
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid?

The IUPAC name of (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid (CID 123842935) is (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid.

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

The canonical SMILES for (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@@H]2CN(C(=O)O)C[C@](C)(C(=O)O)C2)nnn1-c1ccccc1.

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

The InChIKey is QRGAIHBACWPJNJ-RXFWQSSRSA-N. The full InChI is InChI=1S/C26H37N5O6/c1-18(2)15-30(20-14-26(3,24(33)34)17-29(16-20)25(35)36)23(32)22-21(12-8-9-13-37-4)31(28-27-22)19-10-6-5-7-11-19/h5-7,10-11,18,20H,8-9,12-17H2,1-4H3,(H,33,34)(H,35,36)/t20-,26+/m0/s1.

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

(3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid has a molecular weight of 515.61 g/mol, XLogP of 3.18, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[5-(4-methoxybutyl)-1-phenyltriazole-4-carbonyl]-(2-methylpropyl)amino]-3-methylpiperidine-1,3-dicarboxylic acid is sourced from PubChem (CID 123842935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).