tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate

C32H43ClN2O7 — CID 67815484

About tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate

tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate (PubChem CID 67815484) has the molecular formula C32H43ClN2O7 and a molecular weight of 603.16 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate.

Molecular Properties

• Compound Name: tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
• PubChem CID: 67815484
• Molecular Formula: C32H43ClN2O7
• Molecular Weight: 603.16 g/mol
• Exact Mass: 602.28
• IUPAC Name: tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
• SMILES: CCOc1ccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c(OC)c1
• InChI: InChI=1S/C32H43ClN2O7/c1-10-40-21-12-13-22(25(16-21)39-9)28-23-15-20(33)11-14-24(23)35(18-31(3,4)5)29(37)26(41-28)17-27(36)34-19(2)30(38)42-32(6,7)8/h11-16,19,26,28H,10,17-18H2,1-9H3,(H,34,36)/t19-,26+,28+/m0/s1
• InChIKey: IHBIUMNMQBYCDC-RPFZEFQRSA-N
• XLogP: 5.85
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.16
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate?

The IUPAC name of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate (CID 67815484) is tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate.

What is the SMILES notation for tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate?

The canonical SMILES for tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate is CCOc1ccc([C@H]2O[C@H](CC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c(OC)c1.

What is the InChIKey of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate?

The InChIKey is IHBIUMNMQBYCDC-RPFZEFQRSA-N. The full InChI is InChI=1S/C32H43ClN2O7/c1-10-40-21-12-13-22(25(16-21)39-9)28-23-15-20(33)11-14-24(23)35(18-31(3,4)5)29(37)26(41-28)17-27(36)34-19(2)30(38)42-32(6,7)8/h11-16,19,26,28H,10,17-18H2,1-9H3,(H,34,36)/t19-,26+,28+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate?

tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate has a molecular weight of 603.16 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(4-ethoxy-2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 67815484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).