[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

C31H29F2N5O9 — CID 46189906

IUPAC[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc([C@@]5(C)NC(=O)NC5=O)c(F)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H29F2N5O9/c1-29(2,3)26(42)46-13-38-25(41)31(36-28(38)44,12-37-11-14-6-7-18(45-5)22(33)21(14)23(37)39)20-9-15-8-16(17(32)10-19(15)47-20)30(4)24(40)34-27(43)35-30/h6-10H,11-13H2,1-5H3,(H,36,44)(H2,34,35,40,43)/t30-,31+/m1/s1
InChIKeyWZGCCIZSQFRALO-JSOSNVBQSA-N
MW653.60 g/mol
LogP2.72
Rot. Bonds7

About [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate

[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 46189906) has the molecular formula C31H29F2N5O9 and a molecular weight of 653.60 g/mol. Its IUPAC name is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
PubChem CID46189906
Molecular FormulaC31H29F2N5O9
Molecular Weight653.60 g/mol
Exact Mass653.19
IUPAC Name[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc([C@@]5(C)NC(=O)NC5=O)c(F)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2
InChIInChI=1S/C31H29F2N5O9/c1-29(2,3)26(42)46-13-38-25(41)31(36-28(38)44,12-37-11-14-6-7-18(45-5)22(33)21(14)23(37)39)20-9-15-8-16(17(32)10-19(15)47-20)30(4)24(40)34-27(43)35-30/h6-10H,11-13H2,1-5H3,(H,36,44)(H2,34,35,40,43)/t30-,31+/m1/s1
InChIKeyWZGCCIZSQFRALO-JSOSNVBQSA-N
XLogP2.72
TPSA176.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.60
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The IUPAC name of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate (CID 46189906) is [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4cc([C@@]5(C)NC(=O)NC5=O)c(F)cc4o3)NC(=O)N(COC(=O)C(C)(C)C)C1=O)C2.
What is the InChIKey of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
The InChIKey is WZGCCIZSQFRALO-JSOSNVBQSA-N. The full InChI is InChI=1S/C31H29F2N5O9/c1-29(2,3)26(42)46-13-38-25(41)31(36-28(38)44,12-37-11-14-6-7-18(45-5)22(33)21(14)23(37)39)20-9-15-8-16(17(32)10-19(15)47-20)30(4)24(40)34-27(43)35-30/h6-10H,11-13H2,1-5H3,(H,36,44)(H2,34,35,40,43)/t30-,31+/m1/s1.
What are the key properties of [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate?
[(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 653.60 g/mol, XLogP of 2.72, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-4-[6-fluoro-5-[(4R)-4-methyl-2,5-dioxoimidazolidin-4-yl]-1-benzofuran-2-yl]-2,5-dioxoimidazolidin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 46189906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).