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

C32H35ClN2O6 — CID 142659471

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

5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid (PubChem CID 142659471) has the molecular formula C32H35ClN2O6 and a molecular weight of 579.09 g/mol. Its IUPAC name is 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid.

Molecular Properties

• Compound Name: 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid
• PubChem CID: 142659471
• Molecular Formula: C32H35ClN2O6
• Molecular Weight: 579.09 g/mol
• Exact Mass: 578.22
• IUPAC Name: 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid
• SMILES: Cc1ccc(NC(=O)C[C@H]2O[C@@H](c3cccc(C)c3C)c3cc(Cl)ccc3N(CC(C)(C)CO)C2=O)cc1C(=O)O
• InChI: InChI=1S/C32H35ClN2O6/c1-18-7-6-8-23(20(18)3)29-25-13-21(33)10-12-26(25)35(16-32(4,5)17-36)30(38)27(41-29)15-28(37)34-22-11-9-19(2)24(14-22)31(39)40/h6-14,27,29,36H,15-17H2,1-5H3,(H,34,37)(H,39,40)/t27-,29+/m1/s1
• InChIKey: ICQKSACMDUCINM-PXJZQJOASA-N
• XLogP: 5.83
• TPSA: 116.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.09
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid (CID 142659471) is 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid.

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

The canonical SMILES for 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid is Cc1ccc(NC(=O)C[C@H]2O[C@@H](c3cccc(C)c3C)c3cc(Cl)ccc3N(CC(C)(C)CO)C2=O)cc1C(=O)O.

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

The InChIKey is ICQKSACMDUCINM-PXJZQJOASA-N. The full InChI is InChI=1S/C32H35ClN2O6/c1-18-7-6-8-23(20(18)3)29-25-13-21(33)10-12-26(25)35(16-32(4,5)17-36)30(38)27(41-29)15-28(37)34-22-11-9-19(2)24(14-22)31(39)40/h6-14,27,29,36H,15-17H2,1-5H3,(H,34,37)(H,39,40)/t27-,29+/m1/s1.

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

5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid has a molecular weight of 579.09 g/mol, XLogP of 5.83, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylbenzoic acid is sourced from PubChem (CID 142659471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).