(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

C22H26N4O6S — CID 118368757

IUPAC(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H26N4O6S/c1-22(20(27)23-29,33(2,30)31)7-8-24-13-18-9-16(12-26(18)21(24)28)5-3-4-6-17-10-25(11-17)19-14-32-15-19/h9,12,17,19,29H,7-8,10-11,13-15H2,1-2H3,(H,23,27)/t22-/m1/s1
InChIKeyIPQXVVDWTSLWOF-JOCHJYFZSA-N
MW474.54 g/mol
LogP-0.34
Rot. Bonds6

About (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide

(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (PubChem CID 118368757) has the molecular formula C22H26N4O6S and a molecular weight of 474.54 g/mol. Its IUPAC name is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
PubChem CID118368757
Molecular FormulaC22H26N4O6S
Molecular Weight474.54 g/mol
Exact Mass474.16
IUPAC Name(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
SMILESC[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H26N4O6S/c1-22(20(27)23-29,33(2,30)31)7-8-24-13-18-9-16(12-26(18)21(24)28)5-3-4-6-17-10-25(11-17)19-14-32-15-19/h9,12,17,19,29H,7-8,10-11,13-15H2,1-2H3,(H,23,27)/t22-/m1/s1
InChIKeyIPQXVVDWTSLWOF-JOCHJYFZSA-N
XLogP-0.34
TPSA121.18 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.54
LogP ≤ 5-0.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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Frequently Asked Questions

What is the IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The IUPAC name of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide (CID 118368757) is (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide.
What is the SMILES notation for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The canonical SMILES for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is C[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
The InChIKey is IPQXVVDWTSLWOF-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O6S/c1-22(20(27)23-29,33(2,30)31)7-8-24-13-18-9-16(12-26(18)21(24)28)5-3-4-6-17-10-25(11-17)19-14-32-15-19/h9,12,17,19,29H,7-8,10-11,13-15H2,1-2H3,(H,23,27)/t22-/m1/s1.
What are the key properties of (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide?
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide has a molecular weight of 474.54 g/mol, XLogP of -0.34, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide is sourced from PubChem (CID 118368757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).