1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole

C23H22N5O5S2- — CID 175485877

IUPAC1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
SMILESO=C(C[C@@H](Cc1ccc(O)cc1)n1nncc1CN(c1ccc(-c2ccccc2)s1)S(=O)[O-])NO
InChIInChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)25-31)28-19(14-24-26-28)15-27(35(32)33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,29,31H,12-13,15H2,(H,25,30)(H,32,33)/p-1/t18-/m1/s1
InChIKeyFVPMMONIYKXLAV-GOSISDBHSA-M
MW512.59 g/mol
LogP3.19
Rot. Bonds10

About 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole

1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole (PubChem CID 175485877) has the molecular formula C23H22N5O5S2- and a molecular weight of 512.59 g/mol. Its IUPAC name is 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole.

Molecular Properties

Compound Name1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
PubChem CID175485877
Molecular FormulaC23H22N5O5S2-
Molecular Weight512.59 g/mol
Exact Mass512.11
IUPAC Name1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
SMILESO=C(C[C@@H](Cc1ccc(O)cc1)n1nncc1CN(c1ccc(-c2ccccc2)s1)S(=O)[O-])NO
InChIInChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)25-31)28-19(14-24-26-28)15-27(35(32)33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,29,31H,12-13,15H2,(H,25,30)(H,32,33)/p-1/t18-/m1/s1
InChIKeyFVPMMONIYKXLAV-GOSISDBHSA-M
XLogP3.19
TPSA143.64 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.59
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole
CID 175485885
1-[(2S)-1-(3-fluoro-4-hydroxyphenyl)-4-(hydroxyamino)-4-oxobutan-2-yl]-4-[[(5-phenylthiophen-2-yl)-sulfinoamino]methyl]triazole
CID 175485886
(3S)-3-[5-(aminomethyl)triazol-1-yl]-4-(4-hydroxyphenyl)butanoic acid
CID 174220840
(2R)-2-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-3-(4-hydroxyphenyl)propanamide
CID 170208351
3-(4-bromophenyl)-2-(3-ethyltriazol-4-yl)propanoic acid
CID 114223536
N-[2-(4-hydroxyphenyl)ethyl]-5-phenylthiophene-2-carboxamide
CID 117089481
3-(3-benzyltriazol-4-yl)-2-methylpropanoic acid
CID 84705120
(2S)-3-(4-hydroxyphenyl)-2-[[methyl-[(4-propan-2-yl-1,2,4-triazol-3-yl)methyl]carbamoyl]amino]propanoic acid
CID 121499189
2-[[1-(hydroxyamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-sulfinatoamino]phenoxathiine
CID 57017821
2-(dibenzylamino)-3-(4-hydroxyphenyl)propanoic acid
CID 174607975
(3R)-3-[amino-[(Z)-2-amino-3-[(5-phenylthiophen-2-yl)sulfinylamino]prop-1-enyl]amino]-N-hydroxy-4-(1H-indol-3-yl)butanamide
CID 170208233
(2S)-2-[(3-bromophenyl)methylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 70477172

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole?
The IUPAC name of 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole (CID 175485877) is 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole.
What is the SMILES notation for 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole?
The canonical SMILES for 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole is O=C(C[C@@H](Cc1ccc(O)cc1)n1nncc1CN(c1ccc(-c2ccccc2)s1)S(=O)[O-])NO.
What is the InChIKey of 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole?
The InChIKey is FVPMMONIYKXLAV-GOSISDBHSA-M. The full InChI is InChI=1S/C23H23N5O5S2/c29-20-8-6-16(7-9-20)12-18(13-22(30)25-31)28-19(14-24-26-28)15-27(35(32)33)23-11-10-21(34-23)17-4-2-1-3-5-17/h1-11,14,18,29,31H,12-13,15H2,(H,25,30)(H,32,33)/p-1/t18-/m1/s1.
What are the key properties of 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole?
1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole has a molecular weight of 512.59 g/mol, XLogP of 3.19, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-(hydroxyamino)-1-(4-hydroxyphenyl)-4-oxobutan-2-yl]-5-[[(5-phenylthiophen-2-yl)-sulfinatoamino]methyl]triazole is sourced from PubChem (CID 175485877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).