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

C31H37ClN2O7S — CID 11204332

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

3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid (PubChem CID 11204332) has the molecular formula C31H37ClN2O7S and a molecular weight of 617.16 g/mol. Its IUPAC name is 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid
• PubChem CID: 11204332
• Molecular Formula: C31H37ClN2O7S
• Molecular Weight: 617.16 g/mol
• Exact Mass: 616.20
• IUPAC Name: 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid
• SMILES: COc1cccc([C@H]2O[C@H](CCCc3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H37ClN2O7S/c1-31(2,18-35)17-34-23-13-11-19(32)15-22(23)28(21-7-5-8-24(39-3)29(21)40-4)41-25(30(34)38)9-6-10-26-33-16-20(42-26)12-14-27(36)37/h5,7-8,11,13,15-16,25,28,35H,6,9-10,12,14,17-18H2,1-4H3,(H,36,37)/t25-,28-/m1/s1
• InChIKey: NDNIIMMMMXWZFI-LEAFIULHSA-N
• XLogP: 5.69
• TPSA: 118.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.16
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid (CID 11204332) is 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid.

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

The canonical SMILES for 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid is COc1cccc([C@H]2O[C@H](CCCc3ncc(CCC(=O)O)s3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is NDNIIMMMMXWZFI-LEAFIULHSA-N. The full InChI is InChI=1S/C31H37ClN2O7S/c1-31(2,18-35)17-34-23-13-11-19(32)15-22(23)28(21-7-5-8-24(39-3)29(21)40-4)41-25(30(34)38)9-6-10-26-33-16-20(42-26)12-14-27(36)37/h5,7-8,11,13,15-16,25,28,35H,6,9-10,12,14,17-18H2,1-4H3,(H,36,37)/t25-,28-/m1/s1.

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

3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid has a molecular weight of 617.16 g/mol, XLogP of 5.69, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[3-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]propyl]-1,3-thiazol-5-yl]propanoic acid is sourced from PubChem (CID 11204332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).