[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

C25H29BN2O5S2 — CID 157469141

IUPAC[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESCc1nc(-c2cccc(S(=O)(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC3CC3)B(O)O)c2)cs1
InChIInChI=1S/C25H29BN2O5S2/c1-17-27-23(15-34-17)20-8-5-9-22(14-20)35(32,33)16-21(12-18-6-3-2-4-7-18)25(29)28-24(26(30)31)13-19-10-11-19/h2-9,14-15,19,21,24,30-31H,10-13,16H2,1H3,(H,28,29)/t21?,24-/m0/s1
InChIKeyIHAKRPIYEKLNAM-FHZUCYEKSA-N
MW512.46 g/mol
LogP3.05
Rot. Bonds11

About [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid

[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (PubChem CID 157469141) has the molecular formula C25H29BN2O5S2 and a molecular weight of 512.46 g/mol. Its IUPAC name is [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.

Molecular Properties

Compound Name[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
PubChem CID157469141
Molecular FormulaC25H29BN2O5S2
Molecular Weight512.46 g/mol
Exact Mass512.16
IUPAC Name[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
SMILESCc1nc(-c2cccc(S(=O)(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC3CC3)B(O)O)c2)cs1
InChIInChI=1S/C25H29BN2O5S2/c1-17-27-23(15-34-17)20-8-5-9-22(14-20)35(32,33)16-21(12-18-6-3-2-4-7-18)25(29)28-24(26(30)31)13-19-10-11-19/h2-9,14-15,19,21,24,30-31H,10-13,16H2,1H3,(H,28,29)/t21?,24-/m0/s1
InChIKeyIHAKRPIYEKLNAM-FHZUCYEKSA-N
XLogP3.05
TPSA116.59 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.05
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-[[(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-(5-phenoxypyrazin-2-yl)sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid
CID 58456045
[(1R)-1-[[(2S)-2-benzyl-3-(4-pyridin-3-yloxyphenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 153232267
[(1R)-1-[[(2S)-2-benzyl-3-(2,5-difluorophenyl)sulfonylpropanoyl]amino]-2-cyclobutylethyl]boronic acid
CID 161464636
[(1R)-2-cyclobutyl-1-[[(2S)-2-[(3-phenoxyphenyl)sulfonylamino]-3-phenylpropanoyl]amino]ethyl]boronic acid
CID 59267346
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
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2-cyclopropyl-2-[[3-(2-methyl-1,3-thiazol-4-yl)benzoyl]amino]propanoic acid
CID 75472233
ethyl 1-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]sulfonylpiperidine-4-carboxylate
CID 3761247
(2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)propanamide
CID 15336479
N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 766934
(2R)-N-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]-2-phenylbutanamide
CID 7366238
N-(2-amino-1-cyclohexylethyl)-3-(2-methyl-1,3-thiazol-4-yl)benzamide;dihydrochloride
CID 119591379

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The IUPAC name of [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid (CID 157469141) is [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid.
What is the SMILES notation for [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The canonical SMILES for [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is Cc1nc(-c2cccc(S(=O)(=O)CC(Cc3ccccc3)C(=O)N[C@@H](CC3CC3)B(O)O)c2)cs1.
What is the InChIKey of [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
The InChIKey is IHAKRPIYEKLNAM-FHZUCYEKSA-N. The full InChI is InChI=1S/C25H29BN2O5S2/c1-17-27-23(15-34-17)20-8-5-9-22(14-20)35(32,33)16-21(12-18-6-3-2-4-7-18)25(29)28-24(26(30)31)13-19-10-11-19/h2-9,14-15,19,21,24,30-31H,10-13,16H2,1H3,(H,28,29)/t21?,24-/m0/s1.
What are the key properties of [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid?
[(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid has a molecular weight of 512.46 g/mol, XLogP of 3.05, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[[2-benzyl-3-[3-(2-methyl-1,3-thiazol-4-yl)phenyl]sulfonylpropanoyl]amino]-2-cyclopropylethyl]boronic acid is sourced from PubChem (CID 157469141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).