methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate

C38H45ClN2O10 — CID 70035562

About methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate

methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate (PubChem CID 70035562) has the molecular formula C38H45ClN2O10 and a molecular weight of 725.24 g/mol. Its IUPAC name is methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate
• PubChem CID: 70035562
• Molecular Formula: C38H45ClN2O10
• Molecular Weight: 725.24 g/mol
• Exact Mass: 724.28
• IUPAC Name: methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)c1ccc(OC)c(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/C38H45ClN2O10/c1-22(42)50-21-37(2,3)20-41-28-15-14-24(39)18-26(28)33(25-11-10-12-30(47-7)34(25)48-8)51-31(35(41)44)19-32(43)40-27-17-23(13-16-29(27)46-6)38(4,5)36(45)49-9/h10-18,31,33H,19-21H2,1-9H3,(H,40,43)/t31-,33-/m1/s1
• InChIKey: KOFJATGHQOUXFM-ZQWAWDFXSA-N
• XLogP: 6.26
• TPSA: 138.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.24
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate?

The IUPAC name of methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate (CID 70035562) is methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate is COC(=O)C(C)(C)c1ccc(OC)c(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 methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate?

The InChIKey is KOFJATGHQOUXFM-ZQWAWDFXSA-N. The full InChI is InChI=1S/C38H45ClN2O10/c1-22(42)50-21-37(2,3)20-41-28-15-14-24(39)18-26(28)33(25-11-10-12-30(47-7)34(25)48-8)51-31(35(41)44)19-32(43)40-27-17-23(13-16-29(27)46-6)38(4,5)36(45)49-9/h10-18,31,33H,19-21H2,1-9H3,(H,40,43)/t31-,33-/m1/s1.

What are the key properties of methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate?

methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate has a molecular weight of 725.24 g/mol, XLogP of 6.26, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[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]-4-methoxyphenyl]-2-methylpropanoate is sourced from PubChem (CID 70035562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).