[4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate

C48H59ClN4O13 — CID 90386003

About [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate

[4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate (PubChem CID 90386003) has the molecular formula C48H59ClN4O13 and a molecular weight of 935.47 g/mol. Its IUPAC name is [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate.

Molecular Properties

• Compound Name: [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate
• PubChem CID: 90386003
• Molecular Formula: C48H59ClN4O13
• Molecular Weight: 935.47 g/mol
• Exact Mass: 934.38
• IUPAC Name: [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate
• SMILES: COc1cc(C/C(C)=C/C=C/C(OC)C2(ON)CC(C(C)OC(C)(C)C(CC=O)OC(=O)C(C)N(C)C(=O)CONC(=O)OCC3c4ccccc4-c4ccccc43)OC(=O)N2)ccc1Cl
• InChI: InChI=1S/C48H59ClN4O13/c1-29(24-32-20-21-38(49)39(25-32)59-7)14-13-19-42(60-8)48(66-50)26-40(63-45(57)51-48)31(3)65-47(4,5)41(22-23-54)64-44(56)30(2)53(6)43(55)28-62-52-46(58)61-27-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-21,23,25,30-31,37,40-42H,22,24,26-28,50H2,1-8H3,(H,51,57)(H,52,58)/b19-13+,29-14+
• InChIKey: ZAQITJMTMXXGBA-VYTVSBIISA-N
• XLogP: 6.50
• TPSA: 212.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.47
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate?

The IUPAC name of [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate (CID 90386003) is [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate.

What is the SMILES notation for [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate?

The canonical SMILES for [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate is COc1cc(C/C(C)=C/C=C/C(OC)C2(ON)CC(C(C)OC(C)(C)C(CC=O)OC(=O)C(C)N(C)C(=O)CONC(=O)OCC3c4ccccc4-c4ccccc43)OC(=O)N2)ccc1Cl.

What is the InChIKey of [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate?

The InChIKey is ZAQITJMTMXXGBA-VYTVSBIISA-N. The full InChI is InChI=1S/C48H59ClN4O13/c1-29(24-32-20-21-38(49)39(25-32)59-7)14-13-19-42(60-8)48(66-50)26-40(63-45(57)51-48)31(3)65-47(4,5)41(22-23-54)64-44(56)30(2)53(6)43(55)28-62-52-46(58)61-27-37-35-17-11-9-15-33(35)34-16-10-12-18-36(34)37/h9-21,23,25,30-31,37,40-42H,22,24,26-28,50H2,1-8H3,(H,51,57)(H,52,58)/b19-13+,29-14+.

What are the key properties of [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate?

[4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate has a molecular weight of 935.47 g/mol, XLogP of 6.50, 22 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-aminooxy-4-[(2E,4E)-6-(4-chloro-3-methoxyphenyl)-1-methoxy-5-methylhexa-2,4-dienyl]-2-oxo-1,3-oxazinan-6-yl]ethoxy]-4-methyl-1-oxopentan-3-yl] 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)oxyacetyl]-methylamino]propanoate is sourced from PubChem (CID 90386003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).