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

C25H34BN3O4 — CID 145293984

IUPAC[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIInChI=1S/C25H34BN3O4/c1-18(2)16-23(26(32)33)28-24(30)22(13-12-19-8-4-3-5-9-19)27-25(31)29-15-14-20-10-6-7-11-21(20)17-29/h3-11,18,22-23,32-33H,12-17H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyNPCTVOOWDOBFFJ-GOTSBHOMSA-N
MW451.38 g/mol
LogP2.30
Rot. Bonds9

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

[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 145293984) has the molecular formula C25H34BN3O4 and a molecular weight of 451.38 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID145293984
Molecular FormulaC25H34BN3O4
Molecular Weight451.38 g/mol
Exact Mass451.26
IUPAC Name[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O
InChIInChI=1S/C25H34BN3O4/c1-18(2)16-23(26(32)33)28-24(30)22(13-12-19-8-4-3-5-9-19)27-25(31)29-15-14-20-10-6-7-11-21(20)17-29/h3-11,18,22-23,32-33H,12-17H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1
InChIKeyNPCTVOOWDOBFFJ-GOTSBHOMSA-N
XLogP2.30
TPSA101.90 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.38
LogP ≤ 52.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(4R,7S)-7-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-methyl-6-oxo-9-phenylnonan-4-yl]boronic acid
CID 161328091
[(1R)-1-[[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-methylbut-2-enoyl]amino]-3-methylbutyl]boronic acid
CID 145293998
N-(5-methylhexan-2-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 78833930
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)pentanoic acid
CID 107566072
(2R)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-hydroxybutanoic acid
CID 107825907
N-(1-phenylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 3722367
[3-methyl-1-[[4-phenyl-2-(quinoline-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 3723260
[3-methyl-1-[[3-phenyl-2-(3-phenylpropanoylamino)propanoyl]amino]butyl]boronic acid
CID 3850789
(2R)-2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-4-phenylbutan-1-one
CID 69254235
[3-methyl-1-(3-phenylpropanoylamino)butyl]boronic acid
CID 3744655
(2R)-2-(1,3,4,5-tetrahydro-2-benzazepine-2-carbonylamino)pentanoic acid
CID 107566939
2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-3-thiophen-3-ylpropanoic acid
CID 167984088

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid (CID 145293984) is [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)NC(=O)N1CCc2ccccc2C1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is NPCTVOOWDOBFFJ-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H34BN3O4/c1-18(2)16-23(26(32)33)28-24(30)22(13-12-19-8-4-3-5-9-19)27-25(31)29-15-14-20-10-6-7-11-21(20)17-29/h3-11,18,22-23,32-33H,12-17H2,1-2H3,(H,27,31)(H,28,30)/t22-,23-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 451.38 g/mol, XLogP of 2.30, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-4-phenylbutanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 145293984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).