1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

C29H34Cl2N2O6 — CID 70028830

About 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid

1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 70028830) has the molecular formula C29H34Cl2N2O6 and a molecular weight of 577.51 g/mol. Its IUPAC name is 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• PubChem CID: 70028830
• Molecular Formula: C29H34Cl2N2O6
• Molecular Weight: 577.51 g/mol
• Exact Mass: 576.18
• IUPAC Name: 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• SMILES: COc1ccc([C@@H]2O[C@@H](CC(=O)N3CCCC(C(=O)O)C3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c(Cl)c1
• InChI: InChI=1S/C29H34Cl2N2O6/c1-29(2,3)16-33-23-10-7-18(30)12-21(23)26(20-9-8-19(38-4)13-22(20)31)39-24(27(33)35)14-25(34)32-11-5-6-17(15-32)28(36)37/h7-10,12-13,17,24,26H,5-6,11,14-16H2,1-4H3,(H,36,37)/t17?,24-,26-/m0/s1
• InChIKey: LNNQFDGNBZABSC-WUQLVXRNSA-N
• XLogP: 5.58
• TPSA: 96.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.51
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (CID 70028830) is 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is COc1ccc([C@@H]2O[C@@H](CC(=O)N3CCCC(C(=O)O)C3)C(=O)N(CC(C)(C)C)c3ccc(Cl)cc32)c(Cl)c1.

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

The InChIKey is LNNQFDGNBZABSC-WUQLVXRNSA-N. The full InChI is InChI=1S/C29H34Cl2N2O6/c1-29(2,3)16-33-23-10-7-18(30)12-21(23)26(20-9-8-19(38-4)13-22(20)31)39-24(27(33)35)14-25(34)32-11-5-6-17(15-32)28(36)37/h7-10,12-13,17,24,26H,5-6,11,14-16H2,1-4H3,(H,36,37)/t17?,24-,26-/m0/s1.

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

1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 577.51 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5R)-7-chloro-5-(2-chloro-4-methoxyphenyl)-1-(2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70028830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).