(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

C46H55FN8O11S2 — CID 126651524

IUPAC(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCN1CCC(O)(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC(F)C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C24H27FN4O5S.C22H28N4O6S/c1-24(22(30)26-32,35(2,33)34)9-10-28-16-21-11-19(13-29(21)23(28)31)8-5-17-3-6-18(7-4-17)12-27-14-20(25)15-27;1-21(19(27)23-30,33(3,31)32)8-13-25-16-18-14-17(15-26(18)20(25)28)6-4-5-7-22(29)9-11-24(2)12-10-22/h3-4,6-7,11,13,20,32H,9-10,12,14-16H2,1-2H3,(H,26,30);14-15,29-30H,8-13,16H2,1-3H3,(H,23,27)/t24-;21-/m11/s1
InChIKeyFDDFILCVWBLRBV-XDAHSEGUSA-N
MW979.12 g/mol
LogP1.31
Rot. Bonds12

About (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide

(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126651524) has the molecular formula C46H55FN8O11S2 and a molecular weight of 979.12 g/mol. Its IUPAC name is (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID126651524
Molecular FormulaC46H55FN8O11S2
Molecular Weight979.12 g/mol
Exact Mass978.34
IUPAC Name(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCN1CCC(O)(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC(F)C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C24H27FN4O5S.C22H28N4O6S/c1-24(22(30)26-32,35(2,33)34)9-10-28-16-21-11-19(13-29(21)23(28)31)8-5-17-3-6-18(7-4-17)12-27-14-20(25)15-27;1-21(19(27)23-30,33(3,31)32)8-13-25-16-18-14-17(15-26(18)20(25)28)6-4-5-7-22(29)9-11-24(2)12-10-22/h3-4,6-7,11,13,20,32H,9-10,12,14-16H2,1-2H3,(H,26,30);14-15,29-30H,8-13,16H2,1-3H3,(H,23,27)/t24-;21-/m11/s1
InChIKeyFDDFILCVWBLRBV-XDAHSEGUSA-N
XLogP1.31
TPSA244.13 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.12
LogP ≤ 51.31
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide with MolForge

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Related Compounds

(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
(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)-4-[6-[2-[4-[(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;benzyl 4-hydroxy-4-[2-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]ethynyl]piperidine-1-carboxylate
CID 126651326
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-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 126651198
(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
[1-[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 4-methylpiperazine-1-carboxylate
CID 135315527
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
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
(2R)-4-[6-[4-[(2R)-2-[(dimethylamino)methyl]cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;N-hydroxy-4-[6-[4-[4-hydroxy-1-(oxetan-3-yl)piperidin-4-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126651391
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 129021415
4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021387

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 126651524) is (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CN1CCC(O)(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1.C[C@@](CCN1Cc2cc(C#Cc3ccc(CN4CC(F)C4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is FDDFILCVWBLRBV-XDAHSEGUSA-N. The full InChI is InChI=1S/C24H27FN4O5S.C22H28N4O6S/c1-24(22(30)26-32,35(2,33)34)9-10-28-16-21-11-19(13-29(21)23(28)31)8-5-17-3-6-18(7-4-17)12-27-14-20(25)15-27;1-21(19(27)23-30,33(3,31)32)8-13-25-16-18-14-17(15-26(18)20(25)28)6-4-5-7-22(29)9-11-24(2)12-10-22/h3-4,6-7,11,13,20,32H,9-10,12,14-16H2,1-2H3,(H,26,30);14-15,29-30H,8-13,16H2,1-3H3,(H,23,27)/t24-;21-/m11/s1.
What are the key properties of (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 979.12 g/mol, XLogP of 1.31, 12 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126651524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).