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

C31H43FN6O5 — CID 67320788

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

(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid (PubChem CID 67320788) has the molecular formula C31H43FN6O5 and a molecular weight of 598.72 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-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid
• PubChem CID: 67320788
• Molecular Formula: C31H43FN6O5
• Molecular Weight: 598.72 g/mol
• Exact Mass: 598.33
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](c3cnco3)CN(C(=O)O)C2C(C)(C)C)nnn1-c1ccccc1F
• InChI: InChI=1S/C31H43FN6O5/c1-20(2)17-36(25-15-21(26-16-33-19-43-26)18-37(30(40)41)28(25)31(3,4)5)29(39)27-24(13-9-10-14-42-6)38(35-34-27)23-12-8-7-11-22(23)32/h7-8,11-12,16,19-21,25,28H,9-10,13-15,17-18H2,1-6H3,(H,40,41)/t21-,25+,28?/m1/s1
• InChIKey: JFVVTGYFZKSVFZ-FNQVYPPCSA-N
• XLogP: 5.41
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.72
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
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-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid (CID 67320788) is (3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](c3cnco3)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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid?

The InChIKey is JFVVTGYFZKSVFZ-FNQVYPPCSA-N. The full InChI is InChI=1S/C31H43FN6O5/c1-20(2)17-36(25-15-21(26-16-33-19-43-26)18-37(30(40)41)28(25)31(3,4)5)29(39)27-24(13-9-10-14-42-6)38(35-34-27)23-12-8-7-11-22(23)32/h7-8,11-12,16,19-21,25,28H,9-10,13-15,17-18H2,1-6H3,(H,40,41)/t21-,25+,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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid?

(3S,5R)-2-tert-butyl-3-[[1-(2-fluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid has a molecular weight of 598.72 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 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-(1,3-oxazol-5-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67320788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).