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]-methylamino]acetic acid

C27H33ClN2O8 — CID 10875294

About 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]-methylamino]acetic acid

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]-methylamino]acetic acid (PubChem CID 10875294) has the molecular formula C27H33ClN2O8 and a molecular weight of 549.02 g/mol. Its IUPAC name is 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]-methylamino]acetic acid.

Molecular Properties

• Compound Name: 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]-methylamino]acetic acid
• PubChem CID: 10875294
• Molecular Formula: C27H33ClN2O8
• Molecular Weight: 549.02 g/mol
• Exact Mass: 548.19
• IUPAC Name: 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]-methylamino]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)N(C)CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C27H33ClN2O8/c1-27(2,15-31)14-30-19-10-9-16(28)11-18(19)24(17-7-6-8-20(36-4)25(17)37-5)38-21(26(30)35)12-22(32)29(3)13-23(33)34/h6-11,21,24,31H,12-15H2,1-5H3,(H,33,34)/t21-,24-/m1/s1
• InChIKey: GGZNHPQUCVFOCU-ZJSXRUAMSA-N
• XLogP: 3.13
• TPSA: 125.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.02
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 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]-methylamino]acetic acid?

The IUPAC name of 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]-methylamino]acetic acid (CID 10875294) is 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]-methylamino]acetic acid.

What is the SMILES notation for 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]-methylamino]acetic acid?

The canonical SMILES for 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]-methylamino]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)N(C)CC(=O)O)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.

What is the InChIKey of 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]-methylamino]acetic acid?

The InChIKey is GGZNHPQUCVFOCU-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H33ClN2O8/c1-27(2,15-31)14-30-19-10-9-16(28)11-18(19)24(17-7-6-8-20(36-4)25(17)37-5)38-21(26(30)35)12-22(32)29(3)13-23(33)34/h6-11,21,24,31H,12-15H2,1-5H3,(H,33,34)/t21-,24-/m1/s1.

What are the key properties of 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]-methylamino]acetic acid?

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]-methylamino]acetic acid has a molecular weight of 549.02 g/mol, XLogP of 3.13, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-methylamino]acetic acid is sourced from PubChem (CID 10875294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).