tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate

C46H67N7O8 — CID 71276742

About tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate

tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate (PubChem CID 71276742) has the molecular formula C46H67N7O8 and a molecular weight of 846.08 g/mol. Its IUPAC name is tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
• PubChem CID: 71276742
• Molecular Formula: C46H67N7O8
• Molecular Weight: 846.08 g/mol
• Exact Mass: 845.51
• IUPAC Name: tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate
• SMILES: COc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCC(C(=O)OC(C)(C)C)CC4)c3)n2)cc1CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C46H67N7O8/c1-44(2,3)59-40(54)32-17-22-51(23-18-32)30-34-29-36(13-14-38(34)52-24-26-58-27-25-52)49-41-47-20-16-37(50-41)33-12-15-39(57-10)35(28-33)31-53(43(56)61-46(7,8)9)21-11-19-48-42(55)60-45(4,5)6/h12-16,20,28-29,32H,11,17-19,21-27,30-31H2,1-10H3,(H,48,55)(H,47,49,50)
• InChIKey: DHYRYBRTGWDFAF-UHFFFAOYSA-N
• XLogP: 7.94
• TPSA: 156.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	846.08
LogP ≤ 5	7.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate?

The IUPAC name of tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate (CID 71276742) is tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate.

What is the SMILES notation for tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate?

The canonical SMILES for tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate is COc1ccc(-c2ccnc(Nc3ccc(N4CCOCC4)c(CN4CCC(C(=O)OC(C)(C)C)CC4)c3)n2)cc1CN(CCCNC(=O)OC(C)(C)C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate?

The InChIKey is DHYRYBRTGWDFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67N7O8/c1-44(2,3)59-40(54)32-17-22-51(23-18-32)30-34-29-36(13-14-38(34)52-24-26-58-27-25-52)49-41-47-20-16-37(50-41)33-12-15-39(57-10)35(28-33)31-53(43(56)61-46(7,8)9)21-11-19-48-42(55)60-45(4,5)6/h12-16,20,28-29,32H,11,17-19,21-27,30-31H2,1-10H3,(H,48,55)(H,47,49,50).

What are the key properties of tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate?

tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate has a molecular weight of 846.08 g/mol, XLogP of 7.94, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 1-[[5-[[4-[4-methoxy-3-[[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]methyl]phenyl]pyrimidin-2-yl]amino]-2-morpholin-4-ylphenyl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 71276742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).