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

C21H24N4O6S — CID 126651389

IUPAC(2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(=O)N1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1
InChIInChI=1S/C21H24N4O6S/c1-15(26)24-11-17(12-24)7-5-4-6-16-10-18-14-23(20(28)25(18)13-16)9-8-21(2,19(27)22-29)32(3,30)31/h10,13,17,29H,8-9,11-12,14H2,1-3H3,(H,22,27)/t21-/m1/s1
InChIKeyAFDVDAHTBLHGPV-OAQYLSRUSA-N
MW460.51 g/mol
LogP-0.20
Rot. Bonds5

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

(2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 126651389) has the molecular formula C21H24N4O6S and a molecular weight of 460.51 g/mol. Its IUPAC name is (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-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-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID126651389
Molecular FormulaC21H24N4O6S
Molecular Weight460.51 g/mol
Exact Mass460.14
IUPAC Name(2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESCC(=O)N1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1
InChIInChI=1S/C21H24N4O6S/c1-15(26)24-11-17(12-24)7-5-4-6-16-10-18-14-23(20(28)25(18)13-16)9-8-21(2,19(27)22-29)32(3,30)31/h10,13,17,29H,8-9,11-12,14H2,1-3H3,(H,22,27)/t21-/m1/s1
InChIKeyAFDVDAHTBLHGPV-OAQYLSRUSA-N
XLogP-0.20
TPSA129.02 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.51
LogP ≤ 5-0.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-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-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 126651389) is (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-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-[4-(1-acetylazetidin-3-yl)buta-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-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is CC(=O)N1CC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)C1.
What is the InChIKey of (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is AFDVDAHTBLHGPV-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H24N4O6S/c1-15(26)24-11-17(12-24)7-5-4-6-16-10-18-14-23(20(28)25(18)13-16)9-8-21(2,19(27)22-29)32(3,30)31/h10,13,17,29H,8-9,11-12,14H2,1-3H3,(H,22,27)/t21-/m1/s1.
What are the key properties of (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 460.51 g/mol, XLogP of -0.20, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[4-(1-acetylazetidin-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 126651389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).