[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid

C20H30BN3O6 — CID 174072177

IUPAC[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOC[C@@H](NC(=O)C[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C20H30BN3O6/c1-30-13-16(23-19(26)12-15-10-11-18(25)22-15)20(27)24-17(21(28)29)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17,28-29H,5,8-13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyQVMXKJHTUVUOGL-ZACQAIPSSA-N
MW419.29 g/mol
LogP-0.69
Rot. Bonds12

About [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid

[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid (PubChem CID 174072177) has the molecular formula C20H30BN3O6 and a molecular weight of 419.29 g/mol. Its IUPAC name is [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid
PubChem CID174072177
Molecular FormulaC20H30BN3O6
Molecular Weight419.29 g/mol
Exact Mass419.22
IUPAC Name[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid
SMILESCOC[C@@H](NC(=O)C[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O
InChIInChI=1S/C20H30BN3O6/c1-30-13-16(23-19(26)12-15-10-11-18(25)22-15)20(27)24-17(21(28)29)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17,28-29H,5,8-13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1
InChIKeyQVMXKJHTUVUOGL-ZACQAIPSSA-N
XLogP-0.69
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.29
LogP ≤ 5-0.69
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

[(1R)-1-[[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxypropanoyl]amino]-4-phenylbutyl]boronic acid
CID 168920044
[1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]-4-phenylbutyl]boronic acid
CID 174051799
[4-(4-fluorophenyl)-1-[[3-methoxy-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174051569
(2S)-2-[3-(5-oxopyrrolidin-2-yl)propanoylamino]-3-phenylpropanoic acid
CID 54551434
[(1R)-1-[[(2R)-2-(methylcarbamoylamino)-4-morpholin-4-yl-4-oxobutanoyl]amino]-4-phenylbutyl]boronic acid
CID 168919882
2-(azetidin-3-yl)-N-(4-phenylbutan-2-yl)acetamide
CID 64611423
(2S)-2-[(4-methoxy-3-methylbutanoyl)amino]-4-phenylbutanoic acid
CID 104983226
3-chloro-N-[3-methoxy-1-oxo-1-[[(1R)-4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174051067
2,5-dichloro-N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]benzamide
CID 174052256
(2S)-N-benzyl-2-[(2-iodoacetyl)amino]-3-methoxypropanamide
CID 172598061
N-[3-methoxy-1-oxo-1-[[4-phenyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]propan-2-yl]pyrazine-2-carboxamide
CID 174059720
methyl 2-(cyclopropylamino)-4-(3-phenylpropoxy)butanoate
CID 63034786

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid (CID 174072177) is [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid is COC[C@@H](NC(=O)C[C@H]1CCC(=O)N1)C(=O)N[C@@H](CCCc1ccccc1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid?
The InChIKey is QVMXKJHTUVUOGL-ZACQAIPSSA-N. The full InChI is InChI=1S/C20H30BN3O6/c1-30-13-16(23-19(26)12-15-10-11-18(25)22-15)20(27)24-17(21(28)29)9-5-8-14-6-3-2-4-7-14/h2-4,6-7,15-17,28-29H,5,8-13H2,1H3,(H,22,25)(H,23,26)(H,24,27)/t15-,16-,17+/m1/s1.
What are the key properties of [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid?
[(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid has a molecular weight of 419.29 g/mol, XLogP of -0.69, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2R)-3-methoxy-2-[[2-[(2R)-5-oxopyrrolidin-2-yl]acetyl]amino]propanoyl]amino]-4-phenylbutyl]boronic acid is sourced from PubChem (CID 174072177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).