tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C34H52N6O6 — CID 67321418

About tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 67321418) has the molecular formula C34H52N6O6 and a molecular weight of 640.83 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 67321418
• Molecular Formula: C34H52N6O6
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.39
• IUPAC Name: tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: CCCCN(C(=O)c1nnn(-c2cccc(C)c2)c1CCCCOC)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C34H52N6O6/c1-7-8-15-39(32(42)30-29(14-9-10-18-44-6)40(36-35-30)27-13-11-12-25(2)21-27)28-22-26(31(41)37-16-19-45-20-17-37)23-38(24-28)33(43)46-34(3,4)5/h11-13,21,26,28H,7-10,14-20,22-24H2,1-6H3/t26-,28+/m1/s1
• InChIKey: DCKBUFWLKCRFSG-IAPPQJPRSA-N
• XLogP: 4.27
• TPSA: 119.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 67321418) is tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CCCCN(C(=O)c1nnn(-c2cccc(C)c2)c1CCCCOC)[C@H]1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is DCKBUFWLKCRFSG-IAPPQJPRSA-N. The full InChI is InChI=1S/C34H52N6O6/c1-7-8-15-39(32(42)30-29(14-9-10-18-44-6)40(36-35-30)27-13-11-12-25(2)21-27)28-22-26(31(41)37-16-19-45-20-17-37)23-38(24-28)33(43)46-34(3,4)5/h11-13,21,26,28H,7-10,14-20,22-24H2,1-6H3/t26-,28+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 640.83 g/mol, XLogP of 4.27, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,5R)-3-[butyl-[5-(4-methoxybutyl)-1-(3-methylphenyl)triazole-4-carbonyl]amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 67321418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).