N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate

C41H47NO10S2 — CID 160707792

IUPACN-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
SMILESCC(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)(C(=O)NO)S(C)(=O)=O.COC(=O)C(C)(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24O5S.C20H23NO5S/c1-21(20(23)26-2,27(3,24)25)13-12-17-10-8-16(9-11-17)6-4-5-7-18-14-19(18)15-22;1-20(19(23)21-24,27(2,25)26)12-11-16-9-7-15(8-10-16)5-3-4-6-17-13-18(17)14-22/h8-11,18-19,22H,12-15H2,1-3H3;7-10,17-18,22,24H,11-14H2,1-2H3,(H,21,23)/t18?,19-,21?;17?,18-,20?/m11/s1
InChIKeyRRLMNCNOCJISOD-TXDAVVGKSA-N
MW777.96 g/mol
LogP2.49
Rot. Bonds12

About N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate

N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate (PubChem CID 160707792) has the molecular formula C41H47NO10S2 and a molecular weight of 777.96 g/mol. Its IUPAC name is N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate.

Molecular Properties

Compound NameN-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
PubChem CID160707792
Molecular FormulaC41H47NO10S2
Molecular Weight777.96 g/mol
Exact Mass777.26
IUPAC NameN-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
SMILESCC(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)(C(=O)NO)S(C)(=O)=O.COC(=O)C(C)(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)S(C)(=O)=O
InChIInChI=1S/C21H24O5S.C20H23NO5S/c1-21(20(23)26-2,27(3,24)25)13-12-17-10-8-16(9-11-17)6-4-5-7-18-14-19(18)15-22;1-20(19(23)21-24,27(2,25)26)12-11-16-9-7-15(8-10-16)5-3-4-6-17-13-18(17)14-22/h8-11,18-19,22H,12-15H2,1-3H3;7-10,17-18,22,24H,11-14H2,1-2H3,(H,21,23)/t18?,19-,21?;17?,18-,20?/m11/s1
InChIKeyRRLMNCNOCJISOD-TXDAVVGKSA-N
XLogP2.49
TPSA184.37 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500777.96
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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

methyl 4-[4-[2-[(1S)-2-(hydroxymethyl)cyclopropyl]ethynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate
CID 130207835
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
methyl 4-(4-ethynylphenyl)-2-methyl-2-methylsulfonylbutanoate
CID 118659596
N-hydroxy-4-(4-methoxyphenyl)-2-methyl-2-methylsulfonylbutanamide
CID 56951127
N-hydroxy-4-[2-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440982
4-[4-[(4-cyanophenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 51355855
methyl (2R)-2-methyl-2-methylsulfonyl-4-(4-phenylsulfanylphenyl)butanoate
CID 56951132
N-[(2S)-3-amino-1-(hydroxyamino)-3-methyl-1-oxobutan-2-yl]-4-[4-[(1S,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]benzamide
CID 71466518
N-hydroxy-4-[4-[4-(5-methoxypenta-1,3-diynyl)phenyl]-3,6-dihydro-2H-pyridin-1-yl]-2-methyl-2-methylsulfonylbutanamide
CID 134362488
4-[4-(cyclohepten-1-yl)phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 86668776
4-[4-[(2-ethylphenyl)methoxy]phenyl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 91663429
N-hydroxy-2-methyl-2-methylsulfonyl-4-[4-(4-piperazin-1-ylphenyl)phenyl]butanamide
CID 90684309

Frequently Asked Questions

What is the IUPAC name of N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The IUPAC name of N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate (CID 160707792) is N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate.
What is the SMILES notation for N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The canonical SMILES for N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate is CC(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)(C(=O)NO)S(C)(=O)=O.COC(=O)C(C)(CCc1ccc(C#CC#CC2C[C@@H]2CO)cc1)S(C)(=O)=O.
What is the InChIKey of N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
The InChIKey is RRLMNCNOCJISOD-TXDAVVGKSA-N. The full InChI is InChI=1S/C21H24O5S.C20H23NO5S/c1-21(20(23)26-2,27(3,24)25)13-12-17-10-8-16(9-11-17)6-4-5-7-18-14-19(18)15-22;1-20(19(23)21-24,27(2,25)26)12-11-16-9-7-15(8-10-16)5-3-4-6-17-13-18(17)14-22/h8-11,18-19,22H,12-15H2,1-3H3;7-10,17-18,22,24H,11-14H2,1-2H3,(H,21,23)/t18?,19-,21?;17?,18-,20?/m11/s1.
What are the key properties of N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate?
N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate has a molecular weight of 777.96 g/mol, XLogP of 2.49, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanamide;methyl 4-[4-[4-[(2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]phenyl]-2-methyl-2-methylsulfonylbutanoate is sourced from PubChem (CID 160707792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).