3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid

C30H35ClN2O8S — CID 23118020

About 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid

3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 23118020) has the molecular formula C30H35ClN2O8S and a molecular weight of 619.14 g/mol. Its IUPAC name is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 23118020
• Molecular Formula: C30H35ClN2O8S
• Molecular Weight: 619.14 g/mol
• Exact Mass: 618.18
• IUPAC Name: 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: COc1cccc(C2OC(CC(O)c3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C30H35ClN2O8S/c1-30(2,16-34)15-33-21-10-8-17(31)12-20(21)26(19-6-5-7-23(39-3)27(19)40-4)41-24(29(33)38)13-22(35)28-32-14-18(42-28)9-11-25(36)37/h5-8,10,12,14,22,24,26,34-35H,9,11,13,15-16H2,1-4H3,(H,36,37)
• InChIKey: ZCACANGHRIITBP-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 138.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.14
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid (CID 23118020) is 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid is COc1cccc(C2OC(CC(O)c3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid?

The InChIKey is ZCACANGHRIITBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN2O8S/c1-30(2,16-34)15-33-21-10-8-17(31)12-20(21)26(19-6-5-7-23(39-3)27(19)40-4)41-24(29(33)38)13-22(35)28-32-14-18(42-28)9-11-25(36)37/h5-8,10,12,14,22,24,26,34-35H,9,11,13,15-16H2,1-4H3,(H,36,37).

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

3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 619.14 g/mol, XLogP of 4.79, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 23118020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).