[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

C28H34BN5O6 — CID 50899661

IUPAC[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C28H34BN5O6/c1-18(2)14-25(29(39)40)34-27(37)23(15-19-6-4-3-5-7-19)32-26(36)22(16-20-8-10-21(35)11-9-20)33-28(38)24-17-30-12-13-31-24/h3-13,17-18,22-23,25,35,39-40H,14-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23-,25-/m0/s1
InChIKeyGWNKDNFLPBMYRW-LSQMVHIFSA-N
MW547.42 g/mol
LogP0.79
Rot. Bonds13

About [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid

[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (PubChem CID 50899661) has the molecular formula C28H34BN5O6 and a molecular weight of 547.42 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
PubChem CID50899661
Molecular FormulaC28H34BN5O6
Molecular Weight547.42 g/mol
Exact Mass547.26
IUPAC Name[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid
SMILESCC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnccn1)B(O)O
InChIInChI=1S/C28H34BN5O6/c1-18(2)14-25(29(39)40)34-27(37)23(15-19-6-4-3-5-7-19)32-26(36)22(16-20-8-10-21(35)11-9-20)33-28(38)24-17-30-12-13-31-24/h3-13,17-18,22-23,25,35,39-40H,14-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23-,25-/m0/s1
InChIKeyGWNKDNFLPBMYRW-LSQMVHIFSA-N
XLogP0.79
TPSA173.77 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.42
LogP ≤ 50.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R)-1-[[(2R,5S)-2-[(4-hydroxyphenyl)methyl]-4-oxo-6-phenyl-5-(pyrazine-2-carbonylamino)hexanoyl]amino]-3-methylbutyl]boronic acid
CID 147280744
methyl-[(1R)-3-methyl-1-[[(2S)-3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]borinic acid
CID 58700730
[4-methyl-1-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]pentyl]boronic acid
CID 123996973
[(1R)-1-[[(2R,5S)-2-benzyl-7-methyl-4-oxo-5-(pyrazine-2-carbonylamino)octanoyl]amino]-3-methylbutyl]boronic acid
CID 146983323
N-[(2S)-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 88930226
[(4R)-2-methyl-6-oxo-8-phenyl-7-(pyrazine-2-carbonylamino)octan-4-yl]boronic acid
CID 159714062
[(1R)-3-methyl-1-[[3-(1-methylimidazol-2-yl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]butyl]boronic acid
CID 174052212
N-[(2S,5R)-5-hydroxy-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 165039002
N-[(2S)-1-[[1-[[(1S)-1-[(1R,2S,6R,8R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]-3-methylbutyl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrazine-2-carboxamide
CID 46227251
[(1R)-3-methyl-1-[[(2R)-3-methyl-2-(pyrazine-2-carbonylamino)butanoyl]amino]butyl]boronic acid
CID 74767136
5,5-dimethyl-2-[[3-phenyl-2-(pyrazine-2-carbonylamino)propanoyl]amino]hexanoic acid
CID 175532859
N-[(2S,5R)-5-(hydroxymethyl)-7-methyl-3-oxo-1-phenyloctan-2-yl]pyrazine-2-carboxamide
CID 58336678

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid (CID 50899661) is [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1cnccn1)B(O)O.
What is the InChIKey of [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
The InChIKey is GWNKDNFLPBMYRW-LSQMVHIFSA-N. The full InChI is InChI=1S/C28H34BN5O6/c1-18(2)14-25(29(39)40)34-27(37)23(15-19-6-4-3-5-7-19)32-26(36)22(16-20-8-10-21(35)11-9-20)33-28(38)24-17-30-12-13-31-24/h3-13,17-18,22-23,25,35,39-40H,14-16H2,1-2H3,(H,32,36)(H,33,38)(H,34,37)/t22-,23-,25-/m0/s1.
What are the key properties of [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid?
[(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid has a molecular weight of 547.42 g/mol, XLogP of 0.79, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-(pyrazine-2-carbonylamino)propanoyl]amino]-3-phenylpropanoyl]amino]-3-methylbutyl]boronic acid is sourced from PubChem (CID 50899661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).