ethyl 3-[3-[[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]phenyl]propanoate

C37H43ClN2O9 — CID 69273390

About ethyl 3-[3-[[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]phenyl]propanoate

ethyl 3-[3-[[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]phenyl]propanoate (PubChem CID 69273390) has the molecular formula C37H43ClN2O9 and a molecular weight of 695.21 g/mol. Its IUPAC name is ethyl 3-[3-[[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]phenyl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[3-[[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]phenyl]propanoate
• PubChem CID: 69273390
• Molecular Formula: C37H43ClN2O9
• Molecular Weight: 695.21 g/mol
• Exact Mass: 694.27
• IUPAC Name: ethyl 3-[3-[[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]phenyl]propanoate
• SMILES: CCOC(=O)CCc1cccc(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1
• InChI: InChI=1S/C37H43ClN2O9/c1-7-47-33(43)17-14-24-10-8-11-26(18-24)39-32(42)20-31-36(44)40(21-37(3,4)22-48-23(2)41)29-16-15-25(38)19-28(29)34(49-31)27-12-9-13-30(45-5)35(27)46-6/h8-13,15-16,18-19,31,34H,7,14,17,20-22H2,1-6H3,(H,39,42)/t31-,34-/m1/s1
• InChIKey: VTBZQRMOCZRJPP-QIKUIUABSA-N
• XLogP: 6.29
• TPSA: 129.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.21
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3-[[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]phenyl]propanoate?

The IUPAC name of ethyl 3-[3-[[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]phenyl]propanoate (CID 69273390) is ethyl 3-[3-[[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]phenyl]propanoate.

What is the SMILES notation for ethyl 3-[3-[[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]phenyl]propanoate?

The canonical SMILES for ethyl 3-[3-[[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]phenyl]propanoate is CCOC(=O)CCc1cccc(NC(=O)C[C@H]2O[C@H](c3cccc(OC)c3OC)c3cc(Cl)ccc3N(CC(C)(C)COC(C)=O)C2=O)c1.

What is the InChIKey of ethyl 3-[3-[[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]phenyl]propanoate?

The InChIKey is VTBZQRMOCZRJPP-QIKUIUABSA-N. The full InChI is InChI=1S/C37H43ClN2O9/c1-7-47-33(43)17-14-24-10-8-11-26(18-24)39-32(42)20-31-36(44)40(21-37(3,4)22-48-23(2)41)29-16-15-25(38)19-28(29)34(49-31)27-12-9-13-30(45-5)35(27)46-6/h8-13,15-16,18-19,31,34H,7,14,17,20-22H2,1-6H3,(H,39,42)/t31-,34-/m1/s1.

What are the key properties of ethyl 3-[3-[[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]phenyl]propanoate?

ethyl 3-[3-[[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]phenyl]propanoate has a molecular weight of 695.21 g/mol, XLogP of 6.29, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[3-[[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]phenyl]propanoate is sourced from PubChem (CID 69273390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).