(2R)-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]butanoic acid

C22H25N3O6S — CID 135365420

About (2R)-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]butanoic acid

(2R)-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]butanoic acid (PubChem CID 135365420) has the molecular formula C22H25N3O6S and a molecular weight of 459.52 g/mol. Its IUPAC name is (2R)-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]butanoic acid.

Molecular Properties

• Compound Name: (2R)-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]butanoic acid
• PubChem CID: 135365420
• Molecular Formula: C22H25N3O6S
• Molecular Weight: 459.52 g/mol
• Exact Mass: 459.15
• IUPAC Name: (2R)-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]butanoic acid
• SMILES: C[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)O)S(C)(=O)=O
• InChI: InChI=1S/C22H25N3O6S/c1-22(20(26)27,32(2,29)30)7-8-23-13-18-9-16(12-25(18)21(23)28)5-3-4-6-17-10-24(11-17)19-14-31-15-19/h9,12,17,19H,7-8,10-11,13-15H2,1-2H3,(H,26,27)/t22-/m1/s1
• InChIKey: XRRJPYCPSZIPGJ-JOCHJYFZSA-N
• XLogP: 0.24
• TPSA: 109.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.52
LogP ≤ 5	0.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-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]butanoic acid?

The IUPAC name of (2R)-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]butanoic acid (CID 135365420) is (2R)-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]butanoic acid.

What is the SMILES notation for (2R)-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]butanoic acid?

The canonical SMILES for (2R)-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]butanoic acid is C[C@@](CCN1Cc2cc(C#CC#CC3CN(C4COC4)C3)cn2C1=O)(C(=O)O)S(C)(=O)=O.

What is the InChIKey of (2R)-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]butanoic acid?

The InChIKey is XRRJPYCPSZIPGJ-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H25N3O6S/c1-22(20(26)27,32(2,29)30)7-8-23-13-18-9-16(12-25(18)21(23)28)5-3-4-6-17-10-24(11-17)19-14-31-15-19/h9,12,17,19H,7-8,10-11,13-15H2,1-2H3,(H,26,27)/t22-/m1/s1.

What are the key properties of (2R)-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]butanoic acid?

(2R)-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]butanoic acid has a molecular weight of 459.52 g/mol, XLogP of 0.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-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]butanoic acid is sourced from PubChem (CID 135365420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).