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

C20H22N2O6S2 — CID 137440982

IUPACN-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
SMILESCC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O6S2/c1-20(19(25)21-26,30(2,27)28)7-8-22-11-14-10-16(29-17(14)18(22)24)6-4-3-5-13-9-15(13)12-23/h10,13,15,23,26H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,15+,20?/m0/s1
InChIKeyFWOMEOOMZSWKEC-VOXKTVDUSA-N
MW450.54 g/mol
LogP0.39
Rot. Bonds6

About 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

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 (PubChem CID 137440982) has the molecular formula C20H22N2O6S2 and a molecular weight of 450.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-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
PubChem CID137440982
Molecular FormulaC20H22N2O6S2
Molecular Weight450.54 g/mol
Exact Mass450.09
IUPAC NameN-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
SMILESCC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)sc2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H22N2O6S2/c1-20(19(25)21-26,30(2,27)28)7-8-22-11-14-10-16(29-17(14)18(22)24)6-4-3-5-13-9-15(13)12-23/h10,13,15,23,26H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,15+,20?/m0/s1
InChIKeyFWOMEOOMZSWKEC-VOXKTVDUSA-N
XLogP0.39
TPSA124.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 50.39
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

N-hydroxy-4-[2-[4-[1-(2-hydroxyethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2-methyl-2-methylsulfonylbutanamide
CID 137440942
(2R)-4-[2-[4-[1-(2-fluoroethyl)azetidin-3-yl]buta-1,3-diynyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137440894
N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-oxo-2-[4-[1-[(3R)-oxolan-3-yl]azetidin-3-yl]buta-1,3-diynyl]-4H-thieno[2,3-c]pyrrol-5-yl]butanamide
CID 137440912
N-hydroxy-4-[4-[4-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]buta-1,3-diynyl]-2-oxo-1-pyridinyl]-2-methyl-2-methylsulfonylbutanamide
CID 118659516
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
N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[(1R,2R)-2-(morpholin-4-ylmethyl)cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 135315423
(2R)-N-hydroxy-4-[6-(5-hydroxy-5-methylhexa-1,3-diynyl)-3-oxo-1H-isoindol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 155537349
(2R)-N-hydroxy-2-methyl-4-[6-[4-(1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methylsulfonylbutanamide
CID 135315374
4-[6-(4-ethylphenyl)-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 137359602
(2R)-N-hydroxy-4-[6-[2-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 91884582
4-[6-[4-(dimethylamino)phenyl]-3-oxo-1H-isoindol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 155129171
4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135315772

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(CCN1Cc2cc(C#CC#C[C@H]3C[C@@H]3CO)sc2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of 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?
The InChIKey is FWOMEOOMZSWKEC-VOXKTVDUSA-N. The full InChI is InChI=1S/C20H22N2O6S2/c1-20(19(25)21-26,30(2,27)28)7-8-22-11-14-10-16(29-17(14)18(22)24)6-4-3-5-13-9-15(13)12-23/h10,13,15,23,26H,7-9,11-12H2,1-2H3,(H,21,25)/t13-,15+,20?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 450.54 g/mol, XLogP of 0.39, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137440982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).