[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate

C40H60N4O11 — CID 160795952

About [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate

[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate (PubChem CID 160795952) has the molecular formula C40H60N4O11 and a molecular weight of 772.94 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate
• PubChem CID: 160795952
• Molecular Formula: C40H60N4O11
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.43
• IUPAC Name: [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate
• SMILES: COC1C(OC(=O)CCCOCCOCCNC(=O)CCN[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C40H60N4O11/c1-28(2)12-13-32-39(3,55-32)37-36(50-4)31(14-16-40(37)27-53-40)54-35(48)11-8-21-51-23-24-52-22-19-43-33(46)15-17-41-30(25-29-9-6-5-7-10-29)38(49)44-26-34(47)42-18-20-45/h5-7,9-10,12,20,30-32,36-37,41H,8,11,13-19,21-27H2,1-4H3,(H,42,47)(H,43,46)(H,44,49)/t30-,31?,32+,36?,37?,39?,40-/m0/s1
• InChIKey: SCLHJOHYXCZUCX-SIYYTFKXSA-N
• XLogP: 1.56
• TPSA: 195.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 26
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate?

The IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate (CID 160795952) is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate.

What is the SMILES notation for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate?

The canonical SMILES for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate is COC1C(OC(=O)CCCOCCOCCNC(=O)CCN[C@@H](Cc2ccccc2)C(=O)NCC(=O)NCC=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate?

The InChIKey is SCLHJOHYXCZUCX-SIYYTFKXSA-N. The full InChI is InChI=1S/C40H60N4O11/c1-28(2)12-13-32-39(3,55-32)37-36(50-4)31(14-16-40(37)27-53-40)54-35(48)11-8-21-51-23-24-52-22-19-43-33(46)15-17-41-30(25-29-9-6-5-7-10-29)38(49)44-26-34(47)42-18-20-45/h5-7,9-10,12,20,30-32,36-37,41H,8,11,13-19,21-27H2,1-4H3,(H,42,47)(H,43,46)(H,44,49)/t30-,31?,32+,36?,37?,39?,40-/m0/s1.

What are the key properties of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate?

[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate has a molecular weight of 772.94 g/mol, XLogP of 1.56, 26 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 4-[2-[2-[3-[[(2S)-1-oxo-1-[[2-oxo-2-(2-oxoethylamino)ethyl]amino]-3-phenylpropan-2-yl]amino]propanoylamino]ethoxy]ethoxy]butanoate is sourced from PubChem (CID 160795952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).