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

C29H43F2N5O5 — CID 67321094

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

(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid (PubChem CID 67321094) has the molecular formula C29H43F2N5O5 and a molecular weight of 579.69 g/mol. Its IUPAC name is (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid
• PubChem CID: 67321094
• Molecular Formula: C29H43F2N5O5
• Molecular Weight: 579.69 g/mol
• Exact Mass: 579.32
• IUPAC Name: (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](CO)CN(C(=O)O)C2C(C)(C)C)nnn1-c1cccc(F)c1F
• InChI: InChI=1S/C29H43F2N5O5/c1-18(2)15-34(23-14-19(17-37)16-35(28(39)40)26(23)29(3,4)5)27(38)25-22(11-7-8-13-41-6)36(33-32-25)21-12-9-10-20(30)24(21)31/h9-10,12,18-19,23,26,37H,7-8,11,13-17H2,1-6H3,(H,39,40)/t19-,23+,26?/m1/s1
• InChIKey: KCRKZZWCJSLSNY-LNHVSWCISA-N
• XLogP: 4.39
• TPSA: 121.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	579.69
LogP ≤ 5	4.39
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 (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid?

The IUPAC name of (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid (CID 67321094) is (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid.

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

The canonical SMILES for (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](CO)CN(C(=O)O)C2C(C)(C)C)nnn1-c1cccc(F)c1F.

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

The InChIKey is KCRKZZWCJSLSNY-LNHVSWCISA-N. The full InChI is InChI=1S/C29H43F2N5O5/c1-18(2)15-34(23-14-19(17-37)16-35(28(39)40)26(23)29(3,4)5)27(38)25-22(11-7-8-13-41-6)36(33-32-25)21-12-9-10-20(30)24(21)31/h9-10,12,18-19,23,26,37H,7-8,11,13-17H2,1-6H3,(H,39,40)/t19-,23+,26?/m1/s1.

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

(3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid has a molecular weight of 579.69 g/mol, XLogP of 4.39, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5R)-2-tert-butyl-3-[[1-(2,3-difluorophenyl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(hydroxymethyl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67321094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).