2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate

C42H64N2O8 — CID 139646415

About 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate

2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate (PubChem CID 139646415) has the molecular formula C42H64N2O8 and a molecular weight of 724.98 g/mol. Its IUPAC name is 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate.

Molecular Properties

• Compound Name: 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
• PubChem CID: 139646415
• Molecular Formula: C42H64N2O8
• Molecular Weight: 724.98 g/mol
• Exact Mass: 724.47
• IUPAC Name: 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate
• SMILES: Cc1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)CC(C)(C)C)c2)cc(C(C)(C)CC(C)(C)C)c1O
• InChI: InChI=1S/C42H64N2O8/c1-27-21-29(23-31(35(27)47)41(9,10)25-39(3,4)5)13-15-33(45)51-19-17-43-37(49)38(50)44-18-20-52-34(46)16-14-30-22-28(2)36(48)32(24-30)42(11,12)26-40(6,7)8/h21-24,47-48H,13-20,25-26H2,1-12H3,(H,43,49)(H,44,50)
• InChIKey: SXQZWOMJVSGRLD-UHFFFAOYSA-N
• XLogP: 7.03
• TPSA: 151.26 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	724.98
LogP ≤ 5	7.03
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate?

The IUPAC name of 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate (CID 139646415) is 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate.

What is the SMILES notation for 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate?

The canonical SMILES for 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate is Cc1cc(CCC(=O)OCCNC(=O)C(=O)NCCOC(=O)CCc2cc(C)c(O)c(C(C)(C)CC(C)(C)C)c2)cc(C(C)(C)CC(C)(C)C)c1O.

What is the InChIKey of 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate?

The InChIKey is SXQZWOMJVSGRLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N2O8/c1-27-21-29(23-31(35(27)47)41(9,10)25-39(3,4)5)13-15-33(45)51-19-17-43-37(49)38(50)44-18-20-52-34(46)16-14-30-22-28(2)36(48)32(24-30)42(11,12)26-40(6,7)8/h21-24,47-48H,13-20,25-26H2,1-12H3,(H,43,49)(H,44,50).

What are the key properties of 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate?

2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate has a molecular weight of 724.98 g/mol, XLogP of 7.03, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[2-[3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoyloxy]ethylamino]-2-oxoacetyl]amino]ethyl 3-[4-hydroxy-3-methyl-5-(2,4,4-trimethylpentan-2-yl)phenyl]propanoate is sourced from PubChem (CID 139646415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).