(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

C21H30FN5O9S — CID 70690777

IUPAC(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C21H30FN5O9S/c1-11(2)17(20(31)24-32)27(37(33,34)14-6-4-13(35-3)5-7-14)9-12-8-26(25-23-12)21-16(22)19(30)18(29)15(10-28)36-21/h4-8,11,15-19,21,28-30,32H,9-10H2,1-3H3,(H,24,31)/t15-,16-,17-,18-,19-,21-/m1/s1
InChIKeyTUYLXABAVZEOSZ-WGVHSKNFSA-N
MW547.56 g/mol
LogP-1.04
Rot. Bonds10

About (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide

(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (PubChem CID 70690777) has the molecular formula C21H30FN5O9S and a molecular weight of 547.56 g/mol. Its IUPAC name is (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
PubChem CID70690777
Molecular FormulaC21H30FN5O9S
Molecular Weight547.56 g/mol
Exact Mass547.17
IUPAC Name(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1
InChIInChI=1S/C21H30FN5O9S/c1-11(2)17(20(31)24-32)27(37(33,34)14-6-4-13(35-3)5-7-14)9-12-8-26(25-23-12)21-16(22)19(30)18(29)15(10-28)36-21/h4-8,11,15-19,21,28-30,32H,9-10H2,1-3H3,(H,24,31)/t15-,16-,17-,18-,19-,21-/m1/s1
InChIKeyTUYLXABAVZEOSZ-WGVHSKNFSA-N
XLogP-1.04
TPSA196.57 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.56
LogP ≤ 5-1.04
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The IUPAC name of (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide (CID 70690777) is (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide.
What is the SMILES notation for (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The canonical SMILES for (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is COc1ccc(S(=O)(=O)N(Cc2cn([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3F)nn2)[C@@H](C(=O)NO)C(C)C)cc1.
What is the InChIKey of (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
The InChIKey is TUYLXABAVZEOSZ-WGVHSKNFSA-N. The full InChI is InChI=1S/C21H30FN5O9S/c1-11(2)17(20(31)24-32)27(37(33,34)14-6-4-13(35-3)5-7-14)9-12-8-26(25-23-12)21-16(22)19(30)18(29)15(10-28)36-21/h4-8,11,15-19,21,28-30,32H,9-10H2,1-3H3,(H,24,31)/t15-,16-,17-,18-,19-,21-/m1/s1.
What are the key properties of (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide?
(2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide has a molecular weight of 547.56 g/mol, XLogP of -1.04, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-[(2R,3R,4S,5S,6R)-3-fluoro-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]triazol-4-yl]methyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-3-methylbutanamide is sourced from PubChem (CID 70690777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).