[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

C40H48BN7O9S — CID 77461278

IUPAC[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.COc1cc(-c2cc3cc(CN(C)C)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O
InChIInChI=1S/C21H23N3O5S.C19H25BN4O4/c1-24(2)11-12-5-6-16-13(7-12)8-17(23-16)14-9-18(28-3)20(29-30(4,26)27)15-10-22-21(25)19(14)15;1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h5-9,23H,10-11H2,1-4H3,(H,22,25);3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t;15-,17-/m.0/s1
InChIKeyWNVFENQMLOOHPA-PEWBGEMNSA-N
MW813.74 g/mol
LogP2.85
Rot. Bonds15

About [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid

[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (PubChem CID 77461278) has the molecular formula C40H48BN7O9S and a molecular weight of 813.74 g/mol. Its IUPAC name is [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.

Molecular Properties

Compound Name[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
PubChem CID77461278
Molecular FormulaC40H48BN7O9S
Molecular Weight813.74 g/mol
Exact Mass813.33
IUPAC Name[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.COc1cc(-c2cc3cc(CN(C)C)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O
InChIInChI=1S/C21H23N3O5S.C19H25BN4O4/c1-24(2)11-12-5-6-16-13(7-12)8-17(23-16)14-9-18(28-3)20(29-30(4,26)27)15-10-22-21(25)19(14)15;1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h5-9,23H,10-11H2,1-4H3,(H,22,25);3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t;15-,17-/m.0/s1
InChIKeyWNVFENQMLOOHPA-PEWBGEMNSA-N
XLogP2.85
TPSA225.17 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.74
LogP ≤ 52.85
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The IUPAC name of [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid (CID 77461278) is [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid.
What is the SMILES notation for [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The canonical SMILES for [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)c1cnccn1)B(O)O.COc1cc(-c2cc3cc(CN(C)C)ccc3[nH]2)c2c(c1OS(C)(=O)=O)CNC2=O.
What is the InChIKey of [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
The InChIKey is WNVFENQMLOOHPA-PEWBGEMNSA-N. The full InChI is InChI=1S/C21H23N3O5S.C19H25BN4O4/c1-24(2)11-12-5-6-16-13(7-12)8-17(23-16)14-9-18(28-3)20(29-30(4,26)27)15-10-22-21(25)19(14)15;1-13(2)10-17(20(27)28)24-18(25)15(11-14-6-4-3-5-7-14)23-19(26)16-12-21-8-9-22-16/h5-9,23H,10-11H2,1-4H3,(H,22,25);3-9,12-13,15,17,27-28H,10-11H2,1-2H3,(H,23,26)(H,24,25)/t;15-,17-/m.0/s1.
What are the key properties of [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid?
[7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid has a molecular weight of 813.74 g/mol, XLogP of 2.85, 15 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[5-[(dimethylamino)methyl]-1H-indol-2-yl]-5-methoxy-1-oxo-2,3-dihydroisoindol-4-yl] methanesulfonate;[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid is sourced from PubChem (CID 77461278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).