tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate

C58H38N2O6 — CID 58319764

About tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate

tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate (PubChem CID 58319764) has the molecular formula C58H38N2O6 and a molecular weight of 858.95 g/mol. Its IUPAC name is tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate
• PubChem CID: 58319764
• Molecular Formula: C58H38N2O6
• Molecular Weight: 858.95 g/mol
• Exact Mass: 858.27
• IUPAC Name: tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate
• SMILES: C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(N(CCC(=O)OC(C)(C)C)C(=O)C(=C)C)N(CCC(=O)OC(C)(C)C)C(=O)C(=C)C
• InChI: InChI=1S/C58H38N2O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-52(59(55(63)50(2)3)48-46-53(61)65-57(6,7)8)60(56(64)51(4)5)49-47-54(62)66-58(9,10)11/h1-2,4,46-49H2,3,5-11H3
• InChIKey: GXZHQQYYTRWOBV-UHFFFAOYSA-N
• XLogP: 9.00
• TPSA: 93.22 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.95
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate?

The IUPAC name of tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate (CID 58319764) is tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate.

What is the SMILES notation for tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate?

The canonical SMILES for tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate is C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C=C(N(CCC(=O)OC(C)(C)C)C(=O)C(=C)C)N(CCC(=O)OC(C)(C)C)C(=O)C(=C)C.

What is the InChIKey of tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate?

The InChIKey is GXZHQQYYTRWOBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2O6/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35-36-37-38-39-40-41-42-43-44-45-52(59(55(63)50(2)3)48-46-53(61)65-57(6,7)8)60(56(64)51(4)5)49-47-54(62)66-58(9,10)11/h1-2,4,46-49H2,3,5-11H3.

What are the key properties of tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate?

tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate has a molecular weight of 858.95 g/mol, XLogP of 9.00, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[1-[[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-(2-methylprop-2-enoyl)amino]hexatriaconta-1,2,3,4,5,6,7,8,9,10,11,12,13,14,15,16,17,18,19,20,21,22,23,24,25,26,27,28,29,30,31,32,33,34,35-pentatriacontaenyl-(2-methylprop-2-enoyl)amino]propanoate is sourced from PubChem (CID 58319764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).