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

C34H39AcClN2O8 — CID 59060664

IUPACactinium;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
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3cccc(CCC(=O)O)c3C)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac]
InChIInChI=1S/C34H39ClN2O8.Ac/c1-20-21(12-15-30(40)41)8-6-10-25(20)36-29(39)17-28-33(42)37(18-34(2,3)19-38)26-14-13-22(35)16-24(26)31(45-28)23-9-7-11-27(43-4)32(23)44-5;/h6-11,13-14,16,28,31,38H,12,15,17-19H2,1-5H3,(H,36,39)(H,40,41);/t28-,31-;/m1./s1
InChIKeyZGNKSFLJCQGGGS-UVFMYQNSSA-N
MW866.14 g/mol
LogP5.55
Rot. Bonds12

About 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

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 (PubChem CID 59060664) has the molecular formula C34H39AcClN2O8 and a molecular weight of 866.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameactinium;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
PubChem CID59060664
Molecular FormulaC34H39AcClN2O8
Molecular Weight866.14 g/mol
Exact Mass865.27
IUPAC Nameactinium;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
SMILESCOc1cccc([C@H]2O[C@H](CC(=O)Nc3cccc(CCC(=O)O)c3C)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac]
InChIInChI=1S/C34H39ClN2O8.Ac/c1-20-21(12-15-30(40)41)8-6-10-25(20)36-29(39)17-28-33(42)37(18-34(2,3)19-38)26-14-13-22(35)16-24(26)31(45-28)23-9-7-11-27(43-4)32(23)44-5;/h6-11,13-14,16,28,31,38H,12,15,17-19H2,1-5H3,(H,36,39)(H,40,41);/t28-,31-;/m1./s1
InChIKeyZGNKSFLJCQGGGS-UVFMYQNSSA-N
XLogP5.55
TPSA134.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500866.14
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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;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
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-[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
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
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
3-[[2-[1-(3-acetyloxy-2,2-dimethylpropyl)-7-chloro-5-(2,3-dimethoxyphenyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]acetyl]amino]thiophene-2-carboxylic acid
CID 70037392
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
methyl 4-[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]-4-methoxyphenyl]butanoate
CID 70036481
3-[2-[2-[7-chloro-5-(2,3-dimethoxyphenyl)-1-(3-hydroxy-2,2-dimethylpropyl)-2-oxo-5H-4,1-benzoxazepin-3-yl]-1-hydroxyethyl]-1,3-thiazol-5-yl]propanoic acid
CID 23118020

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cccc([C@H]2O[C@H](CC(=O)Nc3cccc(CCC(=O)O)c3C)C(=O)N(CC(C)(C)CO)c3ccc(Cl)cc32)c1OC.[Ac].
What is the InChIKey of 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?
The InChIKey is ZGNKSFLJCQGGGS-UVFMYQNSSA-N. The full InChI is InChI=1S/C34H39ClN2O8.Ac/c1-20-21(12-15-30(40)41)8-6-10-25(20)36-29(39)17-28-33(42)37(18-34(2,3)19-38)26-14-13-22(35)16-24(26)31(45-28)23-9-7-11-27(43-4)32(23)44-5;/h6-11,13-14,16,28,31,38H,12,15,17-19H2,1-5H3,(H,36,39)(H,40,41);/t28-,31-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 866.14 g/mol, XLogP of 5.55, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 59060664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).