tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

C36H55N5O7 — CID 91146615

About tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate

tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (PubChem CID 91146615) has the molecular formula C36H55N5O7 and a molecular weight of 669.86 g/mol. Its IUPAC name is tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• PubChem CID: 91146615
• Molecular Formula: C36H55N5O7
• Molecular Weight: 669.86 g/mol
• Exact Mass: 669.41
• IUPAC Name: tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate
• SMILES: CCC(C)CN(C(=O)c1nc(OC)n(-c2ccccc2)c1CCCCOC)C1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C36H55N5O7/c1-8-26(2)23-40(29-22-27(32(42)38-17-20-47-21-18-38)24-39(25-29)35(44)48-36(3,4)5)33(43)31-30(16-12-13-19-45-6)41(34(37-31)46-7)28-14-10-9-11-15-28/h9-11,14-15,26-27,29H,8,12-13,16-25H2,1-7H3/t26?,27-,29?/m1/s1
• InChIKey: OSGITUSFSTXJGV-LMHJGLQKSA-N
• XLogP: 4.82
• TPSA: 115.67 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	669.86
LogP ≤ 5	4.82
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 (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The IUPAC name of tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate (CID 91146615) is tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is CCC(C)CN(C(=O)c1nc(OC)n(-c2ccccc2)c1CCCCOC)C1C[C@@H](C(=O)N2CCOCC2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

The InChIKey is OSGITUSFSTXJGV-LMHJGLQKSA-N. The full InChI is InChI=1S/C36H55N5O7/c1-8-26(2)23-40(29-22-27(32(42)38-17-20-47-21-18-38)24-39(25-29)35(44)48-36(3,4)5)33(43)31-30(16-12-13-19-45-6)41(34(37-31)46-7)28-14-10-9-11-15-28/h9-11,14-15,26-27,29H,8,12-13,16-25H2,1-7H3/t26?,27-,29?/m1/s1.

What are the key properties of tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate?

tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate has a molecular weight of 669.86 g/mol, XLogP of 4.82, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (5R)-3-[[2-methoxy-5-(4-methoxybutyl)-1-phenylimidazole-4-carbonyl]-(2-methylbutyl)amino]-5-(morpholine-4-carbonyl)piperidine-1-carboxylate is sourced from PubChem (CID 91146615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).