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

C30H39ClN2O6 — CID 67813333

About tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate (PubChem CID 67813333) has the molecular formula C30H39ClN2O6 and a molecular weight of 559.10 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
• PubChem CID: 67813333
• Molecular Formula: C30H39ClN2O6
• Molecular Weight: 559.10 g/mol
• Exact Mass: 558.25
• IUPAC Name: tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate
• SMILES: COc1ccccc1[C@H]1O[C@H](CC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21
• InChI: InChI=1S/C30H39ClN2O6/c1-18(28(36)39-30(5,6)7)32-25(34)16-24-27(35)33(17-29(2,3)4)22-14-13-19(31)15-21(22)26(38-24)20-11-9-10-12-23(20)37-8/h9-15,18,24,26H,16-17H2,1-8H3,(H,32,34)/t18-,24+,26+/m0/s1
• InChIKey: BZWZUHQVSDQMQY-GJECAEJISA-N
• XLogP: 5.45
• TPSA: 94.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.10
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate (CID 67813333) is tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(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-(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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate is COc1ccccc1[C@H]1O[C@H](CC(=O)N[C@@H](C)C(=O)OC(C)(C)C)C(=O)N(CC(C)(C)C)c2ccc(Cl)cc21.

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

The InChIKey is BZWZUHQVSDQMQY-GJECAEJISA-N. The full InChI is InChI=1S/C30H39ClN2O6/c1-18(28(36)39-30(5,6)7)32-25(34)16-24-27(35)33(17-29(2,3)4)22-14-13-19(31)15-21(22)26(38-24)20-11-9-10-12-23(20)37-8/h9-15,18,24,26H,16-17H2,1-8H3,(H,32,34)/t18-,24+,26+/m0/s1.

What are the key properties of tert-butyl (2S)-2-[[2-[(3R,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-(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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate has a molecular weight of 559.10 g/mol, XLogP of 5.45, 7 rotatable bonds, 1 hydrogen bond donors, and 6 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-(2-methoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]propanoate is sourced from PubChem (CID 67813333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).