tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C36H54N6O6 — CID 58355365

About tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 58355365) has the molecular formula C36H54N6O6 and a molecular weight of 666.86 g/mol. Its IUPAC name is tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 58355365
• Molecular Formula: C36H54N6O6
• Molecular Weight: 666.86 g/mol
• Exact Mass: 666.41
• IUPAC Name: tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccc2c(c1)CCC2
• InChI: InChI=1S/C36H54N6O6/c1-25(2)22-41(30-21-28(33(43)39-15-18-47-19-16-39)23-40(24-30)35(45)48-36(3,4)5)34(44)32-31(12-7-8-17-46-6)42(38-37-32)29-14-13-26-10-9-11-27(26)20-29/h13-14,20,25,28,30H,7-12,15-19,21-24H2,1-6H3/t28-,30+/m1/s1
• InChIKey: UJRDBEIMZMARGO-DGPALRBDSA-N
• XLogP: 4.31
• TPSA: 119.33 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.86
LogP ≤ 5	4.31
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-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 58355365) is tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is COCCCCc1c(C(=O)N(CC(C)C)[C@H]2C[C@@H](C(=O)N3CCOCC3)CN(C(=O)OC(C)(C)C)C2)nnn1-c1ccc2c(c1)CCC2.

What is the InChIKey of tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is UJRDBEIMZMARGO-DGPALRBDSA-N. The full InChI is InChI=1S/C36H54N6O6/c1-25(2)22-41(30-21-28(33(43)39-15-18-47-19-16-39)23-40(24-30)35(45)48-36(3,4)5)34(44)32-31(12-7-8-17-46-6)42(38-37-32)29-14-13-26-10-9-11-27(26)20-29/h13-14,20,25,28,30H,7-12,15-19,21-24H2,1-6H3/t28-,30+/m1/s1.

What are the key properties of tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (3S,5R)-3-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 666.86 g/mol, XLogP of 4.31, 11 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-[[1-(2,3-dihydro-1H-inden-5-yl)-5-(4-methoxybutyl)triazole-4-carbonyl]-(2-methylpropyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 58355365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).