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

C32H35AcClN2O8 — CID 59060632

IUPACactinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(CC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac]
InChIInChI=1S/C32H35ClN2O8.Ac/c1-32(2,18-36)17-35-24-13-10-20(33)15-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)16-27(37)34-21-11-8-19(9-12-21)14-28(38)39;/h5-13,15,26,29,36H,14,16-18H2,1-4H3,(H,34,37)(H,38,39);/t26-,29-;/m1./s1
InChIKeyOMRYVEGAONJJIQ-OVWBULDYSA-N
MW838.09 g/mol
LogP4.85
Rot. Bonds11

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

actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid (PubChem CID 59060632) has the molecular formula C32H35AcClN2O8 and a molecular weight of 838.09 g/mol. Its IUPAC name is actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid.

Molecular Properties

Compound Nameactinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid
PubChem CID59060632
Molecular FormulaC32H35AcClN2O8
Molecular Weight838.09 g/mol
Exact Mass837.24
IUPAC Nameactinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(CC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac]
InChIInChI=1S/C32H35ClN2O8.Ac/c1-32(2,18-36)17-35-24-13-10-20(33)15-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)16-27(37)34-21-11-8-19(9-12-21)14-28(38)39;/h5-13,15,26,29,36H,14,16-18H2,1-4H3,(H,34,37)(H,38,39);/t26-,29-;/m1./s1
InChIKeyOMRYVEGAONJJIQ-OVWBULDYSA-N
XLogP4.85
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500838.09
LogP ≤ 54.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetic acid
CID 70036534
3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoic acid
CID 10122167
actinium;3-[3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-2-methylphenyl]propanoic acid
CID 59060664
3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
CID 10304221
3-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-7-ethyl-1-benzofuran-2-carboxylic acid
CID 142659468
methyl (2R)-2-[[2-[(3R,5R)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]-4-methylsulfanylbutanoate
CID 70036052
ethyl 3-[4-[[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]methyl]phenyl]propanoate
CID 142659463
2-[2-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]ethyl]furan-3-carboxylic acid
CID 10145663
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
2-[1-[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]-3,4-dihydro-2H-pyridin-4-yl]acetic acid
CID 10100124
ethyl 3-[3-[[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]phenyl]propanoate
CID 69273390
3-[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]-3-methylphenyl]propanoic acid
CID 10122660

Frequently Asked Questions

What is the IUPAC name of actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The IUPAC name of actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid (CID 59060632) is actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid.
What is the SMILES notation for actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The canonical SMILES for actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid is COc1cccc([C@H]2O[C@H](CC(=O)Nc3ccc(CC(=O)O)cc3)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac].
What is the InChIKey of actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid?
The InChIKey is OMRYVEGAONJJIQ-OVWBULDYSA-N. The full InChI is InChI=1S/C32H35ClN2O8.Ac/c1-32(2,18-36)17-35-24-13-10-20(33)15-23(24)29(22-6-5-7-25(41-3)30(22)42-4)43-26(31(35)40)16-27(37)34-21-11-8-19(9-12-21)14-28(38)39;/h5-13,15,26,29,36H,14,16-18H2,1-4H3,(H,34,37)(H,38,39);/t26-,29-;/m1./s1.
What are the key properties of actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid?
actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid has a molecular weight of 838.09 g/mol, XLogP of 4.85, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for actinium;2-[4-[[2-[(3R,5S)-7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]phenyl]acetic acid is sourced from PubChem (CID 59060632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).