tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate

C27H36N4O6 — CID 126721219

About tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate

tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate (PubChem CID 126721219) has the molecular formula C27H36N4O6 and a molecular weight of 512.61 g/mol. Its IUPAC name is tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate
• PubChem CID: 126721219
• Molecular Formula: C27H36N4O6
• Molecular Weight: 512.61 g/mol
• Exact Mass: 512.26
• IUPAC Name: tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate
• SMILES: CNC(=O)c1cc(C(=O)NCCCC2CN(C(=O)OC(C)(C)C)CCO2)cn(Cc2ccccc2)c1=O
• InChI: InChI=1S/C27H36N4O6/c1-27(2,3)37-26(35)30-13-14-36-21(18-30)11-8-12-29-23(32)20-15-22(24(33)28-4)25(34)31(17-20)16-19-9-6-5-7-10-19/h5-7,9-10,15,17,21H,8,11-14,16,18H2,1-4H3,(H,28,33)(H,29,32)
• InChIKey: WLWJZUNPOSEWSJ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 118.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.61
LogP ≤ 5	2.40
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 tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate (CID 126721219) is tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate is CNC(=O)c1cc(C(=O)NCCCC2CN(C(=O)OC(C)(C)C)CCO2)cn(Cc2ccccc2)c1=O.

What is the InChIKey of tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate?

The InChIKey is WLWJZUNPOSEWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O6/c1-27(2,3)37-26(35)30-13-14-36-21(18-30)11-8-12-29-23(32)20-15-22(24(33)28-4)25(34)31(17-20)16-19-9-6-5-7-10-19/h5-7,9-10,15,17,21H,8,11-14,16,18H2,1-4H3,(H,28,33)(H,29,32).

What are the key properties of tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate?

tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate has a molecular weight of 512.61 g/mol, XLogP of 2.40, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[[1-benzyl-5-(methylcarbamoyl)-6-oxopyridine-3-carbonyl]amino]propyl]morpholine-4-carboxylate is sourced from PubChem (CID 126721219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).