(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide

C42H44N6O11S2 — CID 118174875

IUPAC(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ncc2cc(C#CC#CC3(O)COC3)ccc21)(C(=O)NO)S(C)(=O)=O.C[C@@](CCn1ncc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H23N3O5S.C20H21N3O6S/c1-22(21(27)24-28,31(2,29)30)11-12-25-20-10-9-17(13-19(20)14-23-25)6-3-16-4-7-18(15-26)8-5-16;1-19(18(24)22-26,30(2,27)28)9-10-23-17-7-6-15(11-16(17)12-21-23)5-3-4-8-20(25)13-29-14-20/h4-5,7-10,13-14,26,28H,11-12,15H2,1-2H3,(H,24,27);6-7,11-12,25-26H,9-10,13-14H2,1-2H3,(H,22,24)/t22-;19-/m11/s1
InChIKeyFLSRFDIKBQLUMZ-RTSNNLDHSA-N
MW872.98 g/mol
LogP1.48
Rot. Bonds11

About (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118174875) has the molecular formula C42H44N6O11S2 and a molecular weight of 872.98 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118174875
Molecular FormulaC42H44N6O11S2
Molecular Weight872.98 g/mol
Exact Mass872.25
IUPAC Name(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ncc2cc(C#CC#CC3(O)COC3)ccc21)(C(=O)NO)S(C)(=O)=O.C[C@@](CCn1ncc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H23N3O5S.C20H21N3O6S/c1-22(21(27)24-28,31(2,29)30)11-12-25-20-10-9-17(13-19(20)14-23-25)6-3-16-4-7-18(15-26)8-5-16;1-19(18(24)22-26,30(2,27)28)9-10-23-17-7-6-15(11-16(17)12-21-23)5-3-4-8-20(25)13-29-14-20/h4-5,7-10,13-14,26,28H,11-12,15H2,1-2H3,(H,24,27);6-7,11-12,25-26H,9-10,13-14H2,1-2H3,(H,22,24)/t22-;19-/m11/s1
InChIKeyFLSRFDIKBQLUMZ-RTSNNLDHSA-N
XLogP1.48
TPSA252.27 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500872.98
LogP ≤ 51.48
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118174875) is (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1ncc2cc(C#CC#CC3(O)COC3)ccc21)(C(=O)NO)S(C)(=O)=O.C[C@@](CCn1ncc2cc(C#Cc3ccc(CO)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is FLSRFDIKBQLUMZ-RTSNNLDHSA-N. The full InChI is InChI=1S/C22H23N3O5S.C20H21N3O6S/c1-22(21(27)24-28,31(2,29)30)11-12-25-20-10-9-17(13-19(20)14-23-25)6-3-16-4-7-18(15-26)8-5-16;1-19(18(24)22-26,30(2,27)28)9-10-23-17-7-6-15(11-16(17)12-21-23)5-3-4-8-20(25)13-29-14-20/h4-5,7-10,13-14,26,28H,11-12,15H2,1-2H3,(H,24,27);6-7,11-12,25-26H,9-10,13-14H2,1-2H3,(H,22,24)/t22-;19-/m11/s1.
What are the key properties of (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 872.98 g/mol, XLogP of 1.48, 11 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118174875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).