tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

C39H59N7O6 — CID 59625262

About tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate

tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (PubChem CID 59625262) has the molecular formula C39H59N7O6 and a molecular weight of 721.94 g/mol. Its IUPAC name is tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• PubChem CID: 59625262
• Molecular Formula: C39H59N7O6
• Molecular Weight: 721.94 g/mol
• Exact Mass: 721.45
• IUPAC Name: tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate
• SMILES: COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CN(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C39H59N7O6/c1-27(2)24-46(35(49)31-23-41-36(38(3,4)5)42-32(31)40-16-13-21-51-9)30-22-29(25-45(26-30)37(50)52-39(6,7)8)34(48)44-19-17-43(18-20-44)33(47)28-14-11-10-12-15-28/h10-12,14-15,23,27,29-30H,13,16-22,24-26H2,1-9H3,(H,40,41,42)/t29-,30+/m1/s1
• InChIKey: KWCCTTWYGZWTGP-IHLOFXLRSA-N
• XLogP: 4.93
• TPSA: 137.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	721.94
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	1
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 (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate (CID 59625262) is tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is COCCCNc1nc(C(C)(C)C)ncc1C(=O)N(CC(C)C)[C@H]1C[C@@H](C(=O)N2CCN(C(=O)c3ccccc3)CC2)CN(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

The InChIKey is KWCCTTWYGZWTGP-IHLOFXLRSA-N. The full InChI is InChI=1S/C39H59N7O6/c1-27(2)24-46(35(49)31-23-41-36(38(3,4)5)42-32(31)40-16-13-21-51-9)30-22-29(25-45(26-30)37(50)52-39(6,7)8)34(48)44-19-17-43(18-20-44)33(47)28-14-11-10-12-15-28/h10-12,14-15,23,27,29-30H,13,16-22,24-26H2,1-9H3,(H,40,41,42)/t29-,30+/m1/s1.

What are the key properties of tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate?

tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate has a molecular weight of 721.94 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,5S)-3-(4-benzoylpiperazine-1-carbonyl)-5-[[2-tert-butyl-4-(3-methoxypropylamino)pyrimidine-5-carbonyl]-(2-methylpropyl)amino]piperidine-1-carboxylate is sourced from PubChem (CID 59625262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).