(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid

C31H48FN5O6 — CID 67321434

About (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid

(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid (PubChem CID 67321434) has the molecular formula C31H48FN5O6 and a molecular weight of 605.75 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid
• PubChem CID: 67321434
• Molecular Formula: C31H48FN5O6
• Molecular Weight: 605.75 g/mol
• Exact Mass: 605.36
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)COC)CN(C(=O)O)C2C(C)(C)C)nnn1-c1ccccc1F
• InChI: InChI=1S/C31H48FN5O6/c1-20(2)17-35(25-16-21(26(38)19-43-7)18-36(30(40)41)28(25)31(3,4)5)29(39)27-24(14-10-11-15-42-6)37(34-33-27)23-13-9-8-12-22(23)32/h8-9,12-13,20-21,25-26,28,38H,10-11,14-19H2,1-7H3,(H,40,41)/t21-,25+,26?,28?/m1/s1
• InChIKey: HJHYGPKWNIBRIN-LZERFGLNSA-N
• XLogP: 4.26
• TPSA: 130.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	605.75
LogP ≤ 5	4.26
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 (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid (CID 67321434) is (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid.

What is the SMILES notation for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid?

The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(O)COC)CN(C(=O)O)C2C(C)(C)C)nnn1-c1ccccc1F.

What is the InChIKey of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid?

The InChIKey is HJHYGPKWNIBRIN-LZERFGLNSA-N. The full InChI is InChI=1S/C31H48FN5O6/c1-20(2)17-35(25-16-21(26(38)19-43-7)18-36(30(40)41)28(25)31(3,4)5)29(39)27-24(14-10-11-15-42-6)37(34-33-27)23-13-9-8-12-22(23)32/h8-9,12-13,20-21,25-26,28,38H,10-11,14-19H2,1-7H3,(H,40,41)/t21-,25+,26?,28?/m1/s1.

What are the key properties of (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid?

(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid has a molecular weight of 605.75 g/mol, XLogP of 4.26, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1-hydroxy-2-methoxyethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).