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

C27H35ClN2O8S — CID 68916459

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

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide (PubChem CID 68916459) has the molecular formula C27H35ClN2O8S and a molecular weight of 583.10 g/mol. Its IUPAC name is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide.

Molecular Properties

• Compound Name: 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide
• PubChem CID: 68916459
• Molecular Formula: C27H35ClN2O8S
• Molecular Weight: 583.10 g/mol
• Exact Mass: 582.18
• IUPAC Name: 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide
• SMILES: CCCS(=O)(=O)C(C(N)=O)[C@@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)CO)C1=O
• InChI: InChI=1S/C27H35ClN2O8S/c1-6-12-39(34,35)24(25(29)32)23-26(33)30(14-27(2,3)15-31)19-11-10-16(28)13-18(19)21(38-23)17-8-7-9-20(36-4)22(17)37-5/h7-11,13,21,23-24,31H,6,12,14-15H2,1-5H3,(H2,29,32)/t21-,23+,24?/m1/s1
• InChIKey: LXLGAMNTRGFFJE-RZVHPXSESA-N
• XLogP: 2.88
• TPSA: 145.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.10
LogP ≤ 5	2.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide (CID 68916459) is 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide.

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

The canonical SMILES for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide is CCCS(=O)(=O)C(C(N)=O)[C@@H]1O[C@H](c2cccc(OC)c2OC)c2cc(Cl)ccc2N(CC(C)(C)CO)C1=O.

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

The InChIKey is LXLGAMNTRGFFJE-RZVHPXSESA-N. The full InChI is InChI=1S/C27H35ClN2O8S/c1-6-12-39(34,35)24(25(29)32)23-26(33)30(14-27(2,3)15-31)19-11-10-16(28)13-18(19)21(38-23)17-8-7-9-20(36-4)22(17)37-5/h7-11,13,21,23-24,31H,6,12,14-15H2,1-5H3,(H2,29,32)/t21-,23+,24?/m1/s1.

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

2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide has a molecular weight of 583.10 g/mol, XLogP of 2.88, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-2-propylsulfonylacetamide is sourced from PubChem (CID 68916459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).