[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

C25H28BN3O6S — CID 58456045

IUPAC[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cnc(Oc2ccccc2)cn1
InChIInChI=1S/C25H28BN3O6S/c30-25(29-22(26(31)32)14-19-11-12-19)20(13-18-7-3-1-4-8-18)17-36(33,34)24-16-27-23(15-28-24)35-21-9-5-2-6-10-21/h1-10,15-16,19-20,22,31-32H,11-14,17H2,(H,29,30)/t20-,22+/m1/s1
InChIKeySFXIRKZPGKFLFK-IRLDBZIGSA-N
MW509.39 g/mol
LogP2.20
Rot. Bonds12

About [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (PubChem CID 58456045) has the molecular formula C25H28BN3O6S and a molecular weight of 509.39 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
PubChem CID58456045
Molecular FormulaC25H28BN3O6S
Molecular Weight509.39 g/mol
Exact Mass509.18
IUPAC Name[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cnc(Oc2ccccc2)cn1
InChIInChI=1S/C25H28BN3O6S/c30-25(29-22(26(31)32)14-19-11-12-19)20(13-18-7-3-1-4-8-18)17-36(33,34)24-16-27-23(15-28-24)35-21-9-5-2-6-10-21/h1-10,15-16,19-20,22,31-32H,11-14,17H2,(H,29,30)/t20-,22+/m1/s1
InChIKeySFXIRKZPGKFLFK-IRLDBZIGSA-N
XLogP2.20
TPSA138.71 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.39
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]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-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
[(1R)-1-[[(2R)-2-benzyl-4-oxo-4-(6-phenoxy-3-pyridinyl)butanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 152856233
[2-cyclopropyl-1-[[2-[(5-phenoxy-2-pyridinyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 77291075
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 157469141
[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456064
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-dichlorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 162039951
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
3-cyclopropyl-2-[(6-phenoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535841
[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
CID 123315269
[(2R)-1-cyclopropyl-5-(methanesulfonamido)-4-oxo-6-phenylhexan-2-yl]-methylborinic acid
CID 158391911
3-cyclopropyl-2-[(6-phenylmethoxypyridine-3-carbonyl)amino]propanoic acid
CID 120535706

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (CID 58456045) is [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is O=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1cnc(Oc2ccccc2)cn1.
What is the InChIKey of [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The InChIKey is SFXIRKZPGKFLFK-IRLDBZIGSA-N. The full InChI is InChI=1S/C25H28BN3O6S/c30-25(29-22(26(31)32)14-19-11-12-19)20(13-18-7-3-1-4-8-18)17-36(33,34)24-16-27-23(15-28-24)35-21-9-5-2-6-10-21/h1-10,15-16,19-20,22,31-32H,11-14,17H2,(H,29,30)/t20-,22+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid has a molecular weight of 509.39 g/mol, XLogP of 2.20, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is sourced from PubChem (CID 58456045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).