[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

C26H27BN2O6S — CID 58456064

IUPAC[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2oc3ncccc3c2c1
InChIInChI=1S/C26H27BN2O6S/c30-25(29-24(27(31)32)14-18-8-9-18)19(13-17-5-2-1-3-6-17)16-36(33,34)20-10-11-23-22(15-20)21-7-4-12-28-26(21)35-23/h1-7,10-12,15,18-19,24,31-32H,8-9,13-14,16H2,(H,29,30)/t19-,24+/m1/s1
InChIKeyDUVFMHUKBAOWRO-DVECYGJZSA-N
MW506.39 g/mol
LogP2.91
Rot. Bonds10

About [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (PubChem CID 58456064) has the molecular formula C26H27BN2O6S and a molecular weight of 506.39 g/mol. Its IUPAC name is [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
PubChem CID58456064
Molecular FormulaC26H27BN2O6S
Molecular Weight506.39 g/mol
Exact Mass506.17
IUPAC Name[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESO=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2oc3ncccc3c2c1
InChIInChI=1S/C26H27BN2O6S/c30-25(29-24(27(31)32)14-18-8-9-18)19(13-17-5-2-1-3-6-17)16-36(33,34)20-10-11-23-22(15-20)21-7-4-12-28-26(21)35-23/h1-7,10-12,15,18-19,24,31-32H,8-9,13-14,16H2,(H,29,30)/t19-,24+/m1/s1
InChIKeyDUVFMHUKBAOWRO-DVECYGJZSA-N
XLogP2.91
TPSA129.73 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.39
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
[(1R)-1-[[(2S)-2-benzyl-3-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(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)-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)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
[1-[[(Z)-2-benzyl-3-[[4-(pyridin-3-ylamino)phenyl]sulfonylamino]prop-2-enoyl]amino]-2-cyclopropylethyl]boronic acid
CID 123315269
(2S)-2-amino-N-(1-cyclopropylpropan-2-yl)-3-phenylpropanamide
CID 78955758
benzyl 2-[[(2S)-2-benzyl-3-(4-methylphenyl)sulfonylpropanoyl]amino]acetate
CID 15461800
(2S)-2-amino-N-benzyl-3-cyclopropylpropanamide
CID 130520932

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (CID 58456064) is [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is O=C(N[C@@H](CC1CC1)B(O)O)[C@H](Cc1ccccc1)CS(=O)(=O)c1ccc2oc3ncccc3c2c1.
What is the InChIKey of [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The InChIKey is DUVFMHUKBAOWRO-DVECYGJZSA-N. The full InChI is InChI=1S/C26H27BN2O6S/c30-25(29-24(27(31)32)14-18-8-9-18)19(13-17-5-2-1-3-6-17)16-36(33,34)20-10-11-23-22(15-20)21-7-4-12-28-26(21)35-23/h1-7,10-12,15,18-19,24,31-32H,8-9,13-14,16H2,(H,29,30)/t19-,24+/m1/s1.
What are the key properties of [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
[(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid has a molecular weight of 506.39 g/mol, XLogP of 2.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[(2S)-2-([1]benzofuro[2,3-b]pyridin-6-ylsulfonylmethyl)-3-phenylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is sourced from PubChem (CID 58456064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).