2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

C31H34ClN3O9S — CID 86587815

About 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid

2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (PubChem CID 86587815) has the molecular formula C31H34ClN3O9S and a molecular weight of 660.15 g/mol. Its IUPAC name is 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
• PubChem CID: 86587815
• Molecular Formula: C31H34ClN3O9S
• Molecular Weight: 660.15 g/mol
• Exact Mass: 659.17
• IUPAC Name: 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid
• SMILES: COc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC
• InChI: InChI=1S/C31H34ClN3O9S/c1-17(36)43-16-31(2,3)15-35-22-10-9-18(32)11-21(22)27(20-7-6-8-23(41-4)28(20)42-5)44-24(29(35)40)13-25(37)34-30-33-19(14-45-30)12-26(38)39/h6-11,14,24,27H,12-13,15-16H2,1-5H3,(H,38,39)(H,33,34,37)/t24-,27-/m1/s1
• InChIKey: ULMIUNNGHFIPEJ-SHQCIBLASA-N
• XLogP: 4.88
• TPSA: 153.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	660.15
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid (CID 86587815) is 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid.

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

The canonical SMILES for 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)Nc3nc(CC(=O)O)cs3)C(=O)N(CC(C)(C)COC(C)=O)c3ccc(Cl)cc32)c1OC.

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

The InChIKey is ULMIUNNGHFIPEJ-SHQCIBLASA-N. The full InChI is InChI=1S/C31H34ClN3O9S/c1-17(36)43-16-31(2,3)15-35-22-10-9-18(32)11-21(22)27(20-7-6-8-23(41-4)28(20)42-5)44-24(29(35)40)13-25(37)34-30-33-19(14-45-30)12-26(38)39/h6-11,14,24,27H,12-13,15-16H2,1-5H3,(H,38,39)(H,33,34,37)/t24-,27-/m1/s1.

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

2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid has a molecular weight of 660.15 g/mol, XLogP of 4.88, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[2-[(3R,5S)-1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-1,3-thiazol-4-yl]acetic acid is sourced from PubChem (CID 86587815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).