ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate

C39H43ClN2O10 — CID 70034886

About ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate

ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate (PubChem CID 70034886) has the molecular formula C39H43ClN2O10 and a molecular weight of 735.23 g/mol. Its IUPAC name is ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate
• PubChem CID: 70034886
• Molecular Formula: C39H43ClN2O10
• Molecular Weight: 735.23 g/mol
• Exact Mass: 734.26
• IUPAC Name: ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate
• SMILES: CCOC(=O)CCc1cc2cc(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)COC(C)=O)C3=O)ccc2o1
• InChI: InChI=1S/C39H43ClN2O10/c1-7-49-35(45)16-13-27-18-24-17-26(12-15-31(24)51-27)41-34(44)20-33-38(46)42(21-39(3,4)22-50-23(2)43)30-14-11-25(40)19-29(30)36(52-33)28-9-8-10-32(47-5)37(28)48-6/h8-12,14-15,17-19,33,36H,7,13,16,20-22H2,1-6H3,(H,41,44)/t33-,36-/m1/s1
• InChIKey: JQWHKVLZQQWGKK-YYFXGUOYSA-N
• XLogP: 7.04
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	735.23
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate?

The IUPAC name of ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate (CID 70034886) is ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate.

What is the SMILES notation for ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate?

The canonical SMILES for ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate is CCOC(=O)CCc1cc2cc(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)COC(C)=O)C3=O)ccc2o1.

What is the InChIKey of ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate?

The InChIKey is JQWHKVLZQQWGKK-YYFXGUOYSA-N. The full InChI is InChI=1S/C39H43ClN2O10/c1-7-49-35(45)16-13-27-18-24-17-26(12-15-31(24)51-27)41-34(44)20-33-38(46)42(21-39(3,4)22-50-23(2)43)30-14-11-25(40)19-29(30)36(52-33)28-9-8-10-32(47-5)37(28)48-6/h8-12,14-15,17-19,33,36H,7,13,16,20-22H2,1-6H3,(H,41,44)/t33-,36-/m1/s1.

What are the key properties of ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate?

ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate has a molecular weight of 735.23 g/mol, XLogP of 7.04, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[5-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1-benzofuran-2-yl]propanoate is sourced from PubChem (CID 70034886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).