ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

C40H61NO11 — CID 134837043

About ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate

ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (PubChem CID 134837043) has the molecular formula C40H61NO11 and a molecular weight of 731.92 g/mol. Its IUPAC name is ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
• PubChem CID: 134837043
• Molecular Formula: C40H61NO11
• Molecular Weight: 731.92 g/mol
• Exact Mass: 731.42
• IUPAC Name: ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(C)cc1
• InChI: InChI=1S/C40H61NO11/c1-15-47-28(42)18-16-17-26(25-21-19-24(2)20-22-25)41-32-31(52-36(46)40(12,13)14)30(51-35(45)39(9,10)11)29(50-34(44)38(6,7)8)27(49-32)23-48-33(43)37(3,4)5/h16,18-22,26-27,29-32,41H,15,17,23H2,1-14H3/b18-16+/t26-,27?,29-,30?,31?,32+/m0/s1
• InChIKey: LZXRTBIOQWYPIF-BJUOAIHESA-N
• XLogP: 6.32
• TPSA: 152.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	731.92
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The IUPAC name of ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate (CID 134837043) is ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate.

What is the SMILES notation for ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The canonical SMILES for ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is CCOC(=O)/C=C/C[C@H](N[C@@H]1OC(COC(=O)C(C)(C)C)[C@H](OC(=O)C(C)(C)C)C(OC(=O)C(C)(C)C)C1OC(=O)C(C)(C)C)c1ccc(C)cc1.

What is the InChIKey of ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

The InChIKey is LZXRTBIOQWYPIF-BJUOAIHESA-N. The full InChI is InChI=1S/C40H61NO11/c1-15-47-28(42)18-16-17-26(25-21-19-24(2)20-22-25)41-32-31(52-36(46)40(12,13)14)30(51-35(45)39(9,10)11)29(50-34(44)38(6,7)8)27(49-32)23-48-33(43)37(3,4)5/h16,18-22,26-27,29-32,41H,15,17,23H2,1-14H3/b18-16+/t26-,27?,29-,30?,31?,32+/m0/s1.

What are the key properties of ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate?

ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate has a molecular weight of 731.92 g/mol, XLogP of 6.32, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S)-5-(4-methylphenyl)-5-[[(2R,5S)-3,4,5-tris(2,2-dimethylpropanoyloxy)-6-(2,2-dimethylpropanoyloxymethyl)oxan-2-yl]amino]pent-2-enoate is sourced from PubChem (CID 134837043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).