(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide

C41H45N9O9S2 — CID 118174878

IUPAC(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
SMILESCC(C)(O)C#CC#Cc1ccc2c(cnn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1.C[C@@](CCn1ncc2cc(-c3ccc(-n4nccn4)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N6O4S.C20H23N3O5S/c1-21(20(28)25-29,32(2,30)31)9-12-26-19-8-5-16(13-17(19)14-24-26)15-3-6-18(7-4-15)27-22-10-11-23-27;1-19(2,25)10-6-5-7-15-8-9-17-16(13-15)14-21-23(17)12-11-20(3,18(24)22-26)29(4,27)28/h3-8,10-11,13-14,29H,9,12H2,1-2H3,(H,25,28);8-9,13-14,25-26H,11-12H2,1-4H3,(H,22,24)/t21-;20-/m11/s1
InChIKeyGFIOZWCPDYGBDT-NWORTSARSA-N
MW872.00 g/mol
LogP2.84
Rot. Bonds12

About (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide

(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide (PubChem CID 118174878) has the molecular formula C41H45N9O9S2 and a molecular weight of 872.00 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
PubChem CID118174878
Molecular FormulaC41H45N9O9S2
Molecular Weight872.00 g/mol
Exact Mass871.28
IUPAC Name(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide
SMILESCC(C)(O)C#CC#Cc1ccc2c(cnn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1.C[C@@](CCn1ncc2cc(-c3ccc(-n4nccn4)cc3)ccc21)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C21H22N6O4S.C20H23N3O5S/c1-21(20(28)25-29,32(2,30)31)9-12-26-19-8-5-16(13-17(19)14-24-26)15-3-6-18(7-4-15)27-22-10-11-23-27;1-19(2,25)10-6-5-7-15-8-9-17-16(13-15)14-21-23(17)12-11-20(3,18(24)22-26)29(4,27)28/h3-8,10-11,13-14,29H,9,12H2,1-2H3,(H,25,28);8-9,13-14,25-26H,11-12H2,1-4H3,(H,22,24)/t21-;20-/m11/s1
InChIKeyGFIOZWCPDYGBDT-NWORTSARSA-N
XLogP2.84
TPSA253.52 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.00
LogP ≤ 52.84
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

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'}

Analyze (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide with MolForge

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Related Compounds

(2S)-4-[5-[2-(4-aminophenyl)ethynyl]indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174829
(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
N-hydroxy-4-[5-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505530
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-(2-phenylethyl)indazol-1-yl]butanamide
CID 118174823
(2R)-4-[5-(2-fluoro-4-methoxyphenyl)indazol-1-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118174860
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-(6-oxo-4-phenylpyridazin-1-yl)butanamide
CID 57326697
(2R)-N-hydroxy-4-[5-[4-(3-hydroxythietan-3-yl)buta-1,3-diynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126506228
(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
[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxo-1-[5-[4-(triazol-2-yl)phenyl]indol-1-yl]butan-2-yl] formate
CID 140768813
N-hydroxy-4-[5-[2-[4-[(1S)-1-hydroxyethyl]phenyl]ethynyl]indol-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126505131

Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide?
The IUPAC name of (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide (CID 118174878) is (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide?
The canonical SMILES for (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide is CC(C)(O)C#CC#Cc1ccc2c(cnn2CC[C@](C)(C(=O)NO)S(C)(=O)=O)c1.C[C@@](CCn1ncc2cc(-c3ccc(-n4nccn4)cc3)ccc21)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide?
The InChIKey is GFIOZWCPDYGBDT-NWORTSARSA-N. The full InChI is InChI=1S/C21H22N6O4S.C20H23N3O5S/c1-21(20(28)25-29,32(2,30)31)9-12-26-19-8-5-16(13-17(19)14-24-26)15-3-6-18(7-4-15)27-22-10-11-23-27;1-19(2,25)10-6-5-7-15-8-9-17-16(13-15)14-21-23(17)12-11-20(3,18(24)22-26)29(4,27)28/h3-8,10-11,13-14,29H,9,12H2,1-2H3,(H,25,28);8-9,13-14,25-26H,11-12H2,1-4H3,(H,22,24)/t21-;20-/m11/s1.
What are the key properties of (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide?
(2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide has a molecular weight of 872.00 g/mol, XLogP of 2.84, 12 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-4-[5-(5-hydroxy-5-methylhexa-1,3-diynyl)indazol-1-yl]-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[5-[4-(triazol-2-yl)phenyl]indazol-1-yl]butanamide is sourced from PubChem (CID 118174878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).