3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid

C29H34ClN3O7 — CID 59805576

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

3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid (PubChem CID 59805576) has the molecular formula C29H34ClN3O7 and a molecular weight of 572.06 g/mol. Its IUPAC name is 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• PubChem CID: 59805576
• Molecular Formula: C29H34ClN3O7
• Molecular Weight: 572.06 g/mol
• Exact Mass: 571.21
• IUPAC Name: 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCc3noc(CCC(=O)O)n3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C29H34ClN3O7/c1-29(2,3)16-33-20-10-9-17(30)15-19(20)26(18-7-6-8-21(37-4)27(18)38-5)39-22(28(33)36)11-12-23-31-24(40-32-23)13-14-25(34)35/h6-10,15,22,26H,11-14,16H2,1-5H3,(H,34,35)/t22-,26-/m1/s1
• InChIKey: FCALRIFWCGWVOK-ATIYNZHBSA-N
• XLogP: 5.26
• TPSA: 124.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.06
LogP ≤ 5	5.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid (CID 59805576) is 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid is COc1cccc([C@H]2O[C@H](CCc3noc(CCC(=O)O)n3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is FCALRIFWCGWVOK-ATIYNZHBSA-N. The full InChI is InChI=1S/C29H34ClN3O7/c1-29(2,3)16-33-20-10-9-17(30)15-19(20)26(18-7-6-8-21(37-4)27(18)38-5)39-22(28(33)36)11-12-23-31-24(40-32-23)13-14-25(34)35/h6-10,15,22,26H,11-14,16H2,1-5H3,(H,34,35)/t22-,26-/m1/s1.

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

3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid has a molecular weight of 572.06 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]ethyl]-1,2,4-oxadiazol-5-yl]propanoic acid is sourced from PubChem (CID 59805576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).