2-[2-[[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]ethyl]furan-3-carboxylic acid

C31H35ClN2O9 — CID 10145663

About 2-[2-[[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]ethyl]furan-3-carboxylic acid

2-[2-[[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]ethyl]furan-3-carboxylic acid (PubChem CID 10145663) has the molecular formula C31H35ClN2O9 and a molecular weight of 615.08 g/mol. Its IUPAC name is 2-[2-[[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]ethyl]furan-3-carboxylic acid.

Molecular Properties

• Compound Name: 2-[2-[[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]ethyl]furan-3-carboxylic acid
• PubChem CID: 10145663
• Molecular Formula: C31H35ClN2O9
• Molecular Weight: 615.08 g/mol
• Exact Mass: 614.20
• IUPAC Name: 2-[2-[[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]ethyl]furan-3-carboxylic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)NCCc3occc3C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H35ClN2O9/c1-31(2,17-35)16-34-22-9-8-18(32)14-21(22)27(20-6-5-7-24(40-3)28(20)41-4)43-25(29(34)37)15-26(36)33-12-10-23-19(30(38)39)11-13-42-23/h5-9,11,13-14,25,27,35H,10,12,15-17H2,1-4H3,(H,33,36)(H,38,39)/t25-,27-/m1/s1
• InChIKey: OIRXCUHDCIGLQB-XNMGPUDCSA-N
• XLogP: 4.24
• TPSA: 147.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.08
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[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]ethyl]furan-3-carboxylic acid?

The IUPAC name of 2-[2-[[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]ethyl]furan-3-carboxylic acid (CID 10145663) is 2-[2-[[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]ethyl]furan-3-carboxylic acid.

What is the SMILES notation for 2-[2-[[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]ethyl]furan-3-carboxylic acid?

The canonical SMILES for 2-[2-[[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]ethyl]furan-3-carboxylic acid is COc1cccc([C@H]2O[C@H](CC(=O)NCCc3occc3C(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 2-[2-[[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]ethyl]furan-3-carboxylic acid?

The InChIKey is OIRXCUHDCIGLQB-XNMGPUDCSA-N. The full InChI is InChI=1S/C31H35ClN2O9/c1-31(2,17-35)16-34-22-9-8-18(32)14-21(22)27(20-6-5-7-24(40-3)28(20)41-4)43-25(29(34)37)15-26(36)33-12-10-23-19(30(38)39)11-13-42-23/h5-9,11,13-14,25,27,35H,10,12,15-17H2,1-4H3,(H,33,36)(H,38,39)/t25-,27-/m1/s1.

What are the key properties of 2-[2-[[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]ethyl]furan-3-carboxylic acid?

2-[2-[[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]ethyl]furan-3-carboxylic acid has a molecular weight of 615.08 g/mol, XLogP of 4.24, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[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]ethyl]furan-3-carboxylic acid is sourced from PubChem (CID 10145663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).