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

C32H35ClN2O5 — CID 67661291

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

1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (PubChem CID 67661291) has the molecular formula C32H35ClN2O5 and a molecular weight of 563.09 g/mol. Its IUPAC name is 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• PubChem CID: 67661291
• Molecular Formula: C32H35ClN2O5
• Molecular Weight: 563.09 g/mol
• Exact Mass: 562.22
• IUPAC Name: 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid
• SMILES: CC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCCC(C(=O)O)C2)O[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc21
• InChI: InChI=1S/C32H35ClN2O5/c1-32(2,3)19-35-26-14-13-22(33)16-25(26)29(24-12-6-9-20-8-4-5-11-23(20)24)40-27(30(35)37)17-28(36)34-15-7-10-21(18-34)31(38)39/h4-6,8-9,11-14,16,21,27,29H,7,10,15,17-19H2,1-3H3,(H,38,39)/t21?,27-,29-/m0/s1
• InChIKey: AKIYKLWPLYKEEW-KWHVIBKZSA-N
• XLogP: 6.07
• TPSA: 87.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.09
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid (CID 67661291) is 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid.

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

The canonical SMILES for 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is CC(C)(C)CN1C(=O)[C@H](CC(=O)N2CCCC(C(=O)O)C2)O[C@@H](c2cccc3ccccc23)c2cc(Cl)ccc21.

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

The InChIKey is AKIYKLWPLYKEEW-KWHVIBKZSA-N. The full InChI is InChI=1S/C32H35ClN2O5/c1-32(2,3)19-35-26-14-13-22(33)16-25(26)29(24-12-6-9-20-8-4-5-11-23(20)24)40-27(30(35)37)17-28(36)34-15-7-10-21(18-34)31(38)39/h4-6,8-9,11-14,16,21,27,29H,7,10,15,17-19H2,1-3H3,(H,38,39)/t21?,27-,29-/m0/s1.

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

1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid has a molecular weight of 563.09 g/mol, XLogP of 6.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(3S,5S)-7-chloro-1-(2,2-dimethylpropyl)-5-naphthalen-1-yl-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 67661291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).