(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

C22H27N3O6S — CID 118368790

IUPAC(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC(CO)C3CCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-22(20(27)23-29,32(2,30)31)10-11-24-14-19-12-16(13-25(19)21(24)28)6-3-4-7-18(15-26)17-8-5-9-17/h12-13,17-18,26,29H,5,8-11,14-15H2,1-2H3,(H,23,27)/t18?,22-/m1/s1
InChIKeyAZYHKCBDUMXQMW-LMNIDFBRSA-N
MW461.54 g/mol
LogP0.73
Rot. Bonds7

About (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368790) has the molecular formula C22H27N3O6S and a molecular weight of 461.54 g/mol. Its IUPAC name is (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368790
Molecular FormulaC22H27N3O6S
Molecular Weight461.54 g/mol
Exact Mass461.16
IUPAC Name(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC(CO)C3CCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H27N3O6S/c1-22(20(27)23-29,32(2,30)31)10-11-24-14-19-12-16(13-25(19)21(24)28)6-3-4-7-18(15-26)17-8-5-9-17/h12-13,17-18,26,29H,5,8-11,14-15H2,1-2H3,(H,23,27)/t18?,22-/m1/s1
InChIKeyAZYHKCBDUMXQMW-LMNIDFBRSA-N
XLogP0.73
TPSA128.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 50.73
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-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
N-hydroxy-4-[6-[5-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]penta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129021443
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
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
(2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368868
(2R)-N-hydroxy-4-[6-[2-[4-(2-hydroxyethoxy)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 127037549
(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-[2-[4-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021406
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
[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate
CID 135306917
(2R)-N-hydroxy-4-[6-[2-[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368767
N-hydroxy-4-[6-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368905

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 118368790) is (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#CC#CC(CO)C3CCC3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AZYHKCBDUMXQMW-LMNIDFBRSA-N. The full InChI is InChI=1S/C22H27N3O6S/c1-22(20(27)23-29,32(2,30)31)10-11-24-14-19-12-16(13-25(19)21(24)28)6-3-4-7-18(15-26)17-8-5-9-17/h12-13,17-18,26,29H,5,8-11,14-15H2,1-2H3,(H,23,27)/t18?,22-/m1/s1.
What are the key properties of (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 461.54 g/mol, XLogP of 0.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).