4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid

C33H37ClN2O8 — CID 70033959

About 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid

4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid (PubChem CID 70033959) has the molecular formula C33H37ClN2O8 and a molecular weight of 625.12 g/mol. Its IUPAC name is 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid
• PubChem CID: 70033959
• Molecular Formula: C33H37ClN2O8
• Molecular Weight: 625.12 g/mol
• Exact Mass: 624.22
• IUPAC Name: 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid
• SMILES: COc1cccc([C@H]2O[C@@H](N(CCc3ccc(C(=O)O)cc3)C(C)=O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C33H37ClN2O8/c1-20(38)35(16-15-21-9-11-22(12-10-21)32(40)41)31-30(39)36(18-33(2,3)19-37)26-14-13-23(34)17-25(26)28(44-31)24-7-6-8-27(42-4)29(24)43-5/h6-14,17,28,31,37H,15-16,18-19H2,1-5H3,(H,40,41)/t28-,31-/m1/s1
• InChIKey: PYTJLJJSAKZPFX-GRKNLSHJSA-N
• XLogP: 4.94
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	625.12
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid?

The IUPAC name of 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid (CID 70033959) is 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid.

What is the SMILES notation for 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid?

The canonical SMILES for 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid is COc1cccc([C@H]2O[C@@H](N(CCc3ccc(C(=O)O)cc3)C(C)=O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid?

The InChIKey is PYTJLJJSAKZPFX-GRKNLSHJSA-N. The full InChI is InChI=1S/C33H37ClN2O8/c1-20(38)35(16-15-21-9-11-22(12-10-21)32(40)41)31-30(39)36(18-33(2,3)19-37)26-14-13-23(34)17-25(26)28(44-31)24-7-6-8-27(42-4)29(24)43-5/h6-14,17,28,31,37H,15-16,18-19H2,1-5H3,(H,40,41)/t28-,31-/m1/s1.

What are the key properties of 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid?

4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid has a molecular weight of 625.12 g/mol, XLogP of 4.94, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[acetyl-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]amino]ethyl]benzoic acid is sourced from PubChem (CID 70033959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).