(3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid

C25H39N5O4 — CID 70872189

About (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid

(3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid (PubChem CID 70872189) has the molecular formula C25H39N5O4 and a molecular weight of 473.62 g/mol. Its IUPAC name is (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid
• PubChem CID: 70872189
• Molecular Formula: C25H39N5O4
• Molecular Weight: 473.62 g/mol
• Exact Mass: 473.30
• IUPAC Name: (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid
• SMILES: COCCCCC1(c2ccccc2C)NNN=C1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)O)C1
• InChI: InChI=1S/C25H39N5O4/c1-17(2)16-30(20-13-19(24(32)33)14-26-15-20)23(31)22-25(28-29-27-22,11-7-8-12-34-4)21-10-6-5-9-18(21)3/h5-6,9-10,17,19-20,26,28-29H,7-8,11-16H2,1-4H3,(H,32,33)/t19-,20+,25?/m1/s1
• InChIKey: KKMXHTVYBIFGIE-DRNDDYJUSA-N
• XLogP: 2.02
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.62
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	4
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)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid?

The IUPAC name of (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid (CID 70872189) is (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid.

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

The canonical SMILES for (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid is COCCCCC1(c2ccccc2C)NNN=C1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)O)C1.

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

The InChIKey is KKMXHTVYBIFGIE-DRNDDYJUSA-N. The full InChI is InChI=1S/C25H39N5O4/c1-17(2)16-30(20-13-19(24(32)33)14-26-15-20)23(31)22-25(28-29-27-22,11-7-8-12-34-4)21-10-6-5-9-18(21)3/h5-6,9-10,17,19-20,26,28-29H,7-8,11-16H2,1-4H3,(H,32,33)/t19-,20+,25?/m1/s1.

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

(3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid has a molecular weight of 473.62 g/mol, XLogP of 2.02, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-5-[[5-(4-methoxybutyl)-5-(2-methylphenyl)-1,2-dihydrotriazole-4-carbonyl]-(2-methylpropyl)amino]piperidine-3-carboxylic acid is sourced from PubChem (CID 70872189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).