ethyl 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]-7-propyl-1-benzofuran-2-carboxylate

C40H45ClN2O10 — CID 70035687

About ethyl 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]-7-propyl-1-benzofuran-2-carboxylate

ethyl 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]-7-propyl-1-benzofuran-2-carboxylate (PubChem CID 70035687) has the molecular formula C40H45ClN2O10 and a molecular weight of 749.26 g/mol. Its IUPAC name is ethyl 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]-7-propyl-1-benzofuran-2-carboxylate.

Molecular Properties

• Compound Name: ethyl 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]-7-propyl-1-benzofuran-2-carboxylate
• PubChem CID: 70035687
• Molecular Formula: C40H45ClN2O10
• Molecular Weight: 749.26 g/mol
• Exact Mass: 748.28
• IUPAC Name: ethyl 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]-7-propyl-1-benzofuran-2-carboxylate
• SMILES: CCCc1cc(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)cc2cc(C(=O)OCC)oc12
• InChI: InChI=1S/C40H45ClN2O10/c1-8-11-24-16-27(17-25-18-33(53-35(24)25)39(47)50-9-2)42-34(45)20-32-38(46)43(21-40(4,5)22-51-23(3)44)30-15-14-26(41)19-29(30)36(52-32)28-12-10-13-31(48-6)37(28)49-7/h10,12-19,32,36H,8-9,11,20-22H2,1-7H3,(H,42,45)/t32-,36-/m1/s1
• InChIKey: QQNPUYNWKBQJNZ-BNHMMOKISA-N
• XLogP: 7.67
• TPSA: 142.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.26
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 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]-7-propyl-1-benzofuran-2-carboxylate?

The IUPAC name of ethyl 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]-7-propyl-1-benzofuran-2-carboxylate (CID 70035687) is ethyl 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]-7-propyl-1-benzofuran-2-carboxylate.

What is the SMILES notation for ethyl 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]-7-propyl-1-benzofuran-2-carboxylate?

The canonical SMILES for ethyl 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]-7-propyl-1-benzofuran-2-carboxylate is CCCc1cc(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)cc2cc(C(=O)OCC)oc12.

What is the InChIKey of ethyl 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]-7-propyl-1-benzofuran-2-carboxylate?

The InChIKey is QQNPUYNWKBQJNZ-BNHMMOKISA-N. The full InChI is InChI=1S/C40H45ClN2O10/c1-8-11-24-16-27(17-25-18-33(53-35(24)25)39(47)50-9-2)42-34(45)20-32-38(46)43(21-40(4,5)22-51-23(3)44)30-15-14-26(41)19-29(30)36(52-32)28-12-10-13-31(48-6)37(28)49-7/h10,12-19,32,36H,8-9,11,20-22H2,1-7H3,(H,42,45)/t32-,36-/m1/s1.

What are the key properties of ethyl 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]-7-propyl-1-benzofuran-2-carboxylate?

ethyl 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]-7-propyl-1-benzofuran-2-carboxylate has a molecular weight of 749.26 g/mol, XLogP of 7.67, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 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]-7-propyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 70035687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).