[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid

C26H35BN2O4 — CID 161328091

IUPAC[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIInChI=1S/C26H35BN2O4/c1-19(2)16-23(27(32)33)17-25(30)24(13-12-20-8-4-3-5-9-20)28-26(31)29-15-14-21-10-6-7-11-22(21)18-29/h3-11,19,23-24,32-33H,12-18H2,1-2H3,(H,28,31)/t23-,24+/m1/s1
InChIKeyVLAVBROSOREUEQ-RPWUZVMVSA-N
MW450.39 g/mol
LogP3.60
Rot. Bonds10

About [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid

[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid (PubChem CID 161328091) has the molecular formula C26H35BN2O4 and a molecular weight of 450.39 g/mol. Its IUPAC name is [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid.

Molecular Properties

Compound Name[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid
PubChem CID161328091
Molecular FormulaC26H35BN2O4
Molecular Weight450.39 g/mol
Exact Mass450.27
IUPAC Name[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid
SMILESCC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIInChI=1S/C26H35BN2O4/c1-19(2)16-23(27(32)33)17-25(30)24(13-12-20-8-4-3-5-9-20)28-26(31)29-15-14-21-10-6-7-11-22(21)18-29/h3-11,19,23-24,32-33H,12-18H2,1-2H3,(H,28,31)/t23-,24+/m1/s1
InChIKeyVLAVBROSOREUEQ-RPWUZVMVSA-N
XLogP3.60
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.39
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid?
The IUPAC name of [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid (CID 161328091) is [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid.
What is the SMILES notation for [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid?
The canonical SMILES for [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid is CC(C)C[C@H](CC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O.
What is the InChIKey of [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid?
The InChIKey is VLAVBROSOREUEQ-RPWUZVMVSA-N. The full InChI is InChI=1S/C26H35BN2O4/c1-19(2)16-23(27(32)33)17-25(30)24(13-12-20-8-4-3-5-9-20)28-26(31)29-15-14-21-10-6-7-11-22(21)18-29/h3-11,19,23-24,32-33H,12-18H2,1-2H3,(H,28,31)/t23-,24+/m1/s1.
What are the key properties of [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid?
[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid has a molecular weight of 450.39 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid is sourced from PubChem (CID 161328091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).