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

C35H37ClN2O9 — CID 142659468

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

3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid (PubChem CID 142659468) has the molecular formula C35H37ClN2O9 and a molecular weight of 665.14 g/mol. Its IUPAC name is 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid.

Molecular Properties

• Compound Name: 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid
• PubChem CID: 142659468
• Molecular Formula: C35H37ClN2O9
• Molecular Weight: 665.14 g/mol
• Exact Mass: 664.22
• IUPAC Name: 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid
• SMILES: CCc1cccc2c(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)CO)C3=O)c(C(=O)O)oc12
• InChI: InChI=1S/C35H37ClN2O9/c1-6-19-9-7-10-21-28(32(34(42)43)47-29(19)21)37-27(40)16-26-33(41)38(17-35(2,3)18-39)24-14-13-20(36)15-23(24)30(46-26)22-11-8-12-25(44-4)31(22)45-5/h7-15,26,30,39H,6,16-18H2,1-5H3,(H,37,40)(H,42,43)/t26-,30-/m1/s1
• InChIKey: JETPTUQAUBSKHB-PDDLMNHVSA-N
• XLogP: 6.23
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.14
LogP ≤ 5	6.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid (CID 142659468) is 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid.

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

The canonical SMILES for 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid is CCc1cccc2c(NC(=O)C[C@H]3O[C@H](c4cccc(OC)c4OC)c4cc(Cl)ccc4N(CC(C)(C)CO)C3=O)c(C(=O)O)oc12.

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

The InChIKey is JETPTUQAUBSKHB-PDDLMNHVSA-N. The full InChI is InChI=1S/C35H37ClN2O9/c1-6-19-9-7-10-21-28(32(34(42)43)47-29(19)21)37-27(40)16-26-33(41)38(17-35(2,3)18-39)24-14-13-20(36)15-23(24)30(46-26)22-11-8-12-25(44-4)31(22)45-5/h7-15,26,30,39H,6,16-18H2,1-5H3,(H,37,40)(H,42,43)/t26-,30-/m1/s1.

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

3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid has a molecular weight of 665.14 g/mol, XLogP of 6.23, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 142659468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).