[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid

C20H30BN3O4 — CID 145293998

IUPAC[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)=C(NC(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C20H30BN3O4/c1-13(2)11-17(21(27)28)22-19(25)18(14(3)4)23-20(26)24-10-9-15-7-5-6-8-16(15)12-24/h5-8,13,17,27-28H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyTVYGECJLPXKIFR-KRWDZBQOSA-N
MW387.29 g/mol
LogP1.59
Rot. Bonds6

About [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 145293998) has the molecular formula C20H30BN3O4 and a molecular weight of 387.29 g/mol. Its IUPAC name is [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid
PubChem CID145293998
Molecular FormulaC20H30BN3O4
Molecular Weight387.29 g/mol
Exact Mass387.23
IUPAC Name[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)=C(NC(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](CC(C)C)B(O)O
InChIInChI=1S/C20H30BN3O4/c1-13(2)11-17(21(27)28)22-19(25)18(14(3)4)23-20(26)24-10-9-15-7-5-6-8-16(15)12-24/h5-8,13,17,27-28H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1
InChIKeyTVYGECJLPXKIFR-KRWDZBQOSA-N
XLogP1.59
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.29
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid with MolForge

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
CID 137642553
[(1R)-3-methyl-1-[[(2S)-2-[(1-oxo-3,4-dihydroisoquinoline-2-carbonyl)amino]-3-phenylpropanoyl]amino]butyl]boronic acid
CID 137657408
N-(cyclohexylmethyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)propanamide
CID 4884496
6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-1H-pyrimidine-2,4-dione
CID 23252882
7-{3-[1,2,3,4-tetrahydroisoquinolin-2-yl]-propyl}-1,3-dimethyl-7,9-dihydro-3H-purine-2,6,8-trione
CID 44424671
(4S)-4-methyl-1,3,4,7,12,12a-hexahydro-[1,3,5]triazepino[1,2-b]isoquinoline-2,5-dione
CID 44417504
[(2R)-1-[(2S)-2-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidin-2-yl]boronic acid
CID 137635501
[(2R)-1-[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-phenylpropanoyl]pyrrolidin-2-yl]boronic acid
CID 137655438
N-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]acetamide
CID 4795068
2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-(methylcarbamoyl)propanamide
CID 4876629
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylacetamide
CID 8195668
2-[2-(3,4-dihydroisoquinolin-2(1H)-yl)-4-methyl-6-oxopyrimidin-1(6H)-yl]-N-(propan-2-yl)acetamide
CID 49813449

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid (CID 145293998) is [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid is CC(C)=C(NC(=O)N1CCc2ccccc2C1)C(=O)N[C@@H](CC(C)C)B(O)O.
What is the InChIKey of [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is TVYGECJLPXKIFR-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30BN3O4/c1-13(2)11-17(21(27)28)22-19(25)18(14(3)4)23-20(26)24-10-9-15-7-5-6-8-16(15)12-24/h5-8,13,17,27-28H,9-12H2,1-4H3,(H,22,25)(H,23,26)/t17-/m0/s1.
What are the key properties of [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 387.29 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 145293998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).