actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

C36H43AcClN2O7 — CID 59060728

About actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid

actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (PubChem CID 59060728) has the molecular formula C36H43AcClN2O7 and a molecular weight of 878.20 g/mol. Its IUPAC name is actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
• PubChem CID: 59060728
• Molecular Formula: C36H43AcClN2O7
• Molecular Weight: 878.20 g/mol
• Exact Mass: 877.30
• IUPAC Name: actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid
• SMILES: Cc1cccc([C@H]2O[C@H](CC(=O)NCCc3ccc(OC(C)(C)C(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.[Ac]
• InChI: InChI=1S/C36H43ClN2O7.Ac/c1-22-8-7-9-27(23(22)2)32-28-18-25(37)12-15-29(28)39(20-35(3,4)21-40)33(42)30(45-32)19-31(41)38-17-16-24-10-13-26(14-11-24)46-36(5,6)34(43)44;/h7-15,18,30,32,40H,16-17,19-21H2,1-6H3,(H,38,41)(H,43,44);/t30-,32-;/m1./s1
• InChIKey: QAEBIFVEWPUVNW-UNCJQMLCSA-N
• XLogP: 5.79
• TPSA: 125.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	878.20
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid (CID 59060728) is actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid.

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

The canonical SMILES for actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is Cc1cccc([C@H]2O[C@H](CC(=O)NCCc3ccc(OC(C)(C)C(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1C.[Ac].

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

The InChIKey is QAEBIFVEWPUVNW-UNCJQMLCSA-N. The full InChI is InChI=1S/C36H43ClN2O7.Ac/c1-22-8-7-9-27(23(22)2)32-28-18-25(37)12-15-29(28)39(20-35(3,4)21-40)33(42)30(45-32)19-31(41)38-17-16-24-10-13-26(14-11-24)46-36(5,6)34(43)44;/h7-15,18,30,32,40H,16-17,19-21H2,1-6H3,(H,38,41)(H,43,44);/t30-,32-;/m1./s1.

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

actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid has a molecular weight of 878.20 g/mol, XLogP of 5.79, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for actinium;2-[4-[2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethylphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]phenoxy]-2-methylpropanoic acid is sourced from PubChem (CID 59060728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).