(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

C21H22N2O5S2 — CID 126506228

IUPAC(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ccc2cc(C#CC#CC3(O)CSC3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N2O5S2/c1-20(19(24)22-26,30(2,27)28)10-12-23-11-8-17-13-16(6-7-18(17)23)5-3-4-9-21(25)14-29-15-21/h6-8,11,13,25-26H,10,12,14-15H2,1-2H3,(H,22,24)/t20-/m1/s1
InChIKeySYMVFODKRCDJRI-HXUWFJFHSA-N
MW446.55 g/mol
LogP1.17
Rot. Bonds5

About (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126506228) has the molecular formula C21H22N2O5S2 and a molecular weight of 446.55 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID126506228
Molecular FormulaC21H22N2O5S2
Molecular Weight446.55 g/mol
Exact Mass446.10
IUPAC Name(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCn1ccc2cc(C#CC#CC3(O)CSC3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N2O5S2/c1-20(19(24)22-26,30(2,27)28)10-12-23-11-8-17-13-16(6-7-18(17)23)5-3-4-9-21(25)14-29-15-21/h6-8,11,13,25-26H,10,12,14-15H2,1-2H3,(H,22,24)/t20-/m1/s1
InChIKeySYMVFODKRCDJRI-HXUWFJFHSA-N
XLogP1.17
TPSA108.63 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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Related Compounds

(2R)-N-hydroxy-4-[5-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174831
(2R)-N-hydroxy-4-[5-[2-[4-(hydroxymethyl)phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174909
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131
(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
(2R)-4-(5-but-2-ynoxyindol-1-yl)-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174836
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
4-[6-[4-[(1R,2R)-2-fluoro-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1,3-benzothiazol-3-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135316268
N-hydroxy-2-methyl-2-methylsulfonyl-4-[2-oxo-4-(2-phenylethynyl)-1-pyridinyl]butanamide
CID 76511437
4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118174825
N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129021365
(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide (CID 126506228) is (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCn1ccc2cc(C#CC#CC3(O)CSC3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is SYMVFODKRCDJRI-HXUWFJFHSA-N. The full InChI is InChI=1S/C21H22N2O5S2/c1-20(19(24)22-26,30(2,27)28)10-12-23-11-8-17-13-16(6-7-18(17)23)5-3-4-9-21(25)14-29-15-21/h6-8,11,13,25-26H,10,12,14-15H2,1-2H3,(H,22,24)/t20-/m1/s1.
What are the key properties of (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 446.55 g/mol, XLogP of 1.17, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126506228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).