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

C23H25N3O7S — CID 118368780

IUPAC(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H25N3O7S/c1-22(20(27)24-30,34(2,31)32)9-10-25-13-19-11-17(12-26(19)21(25)28)4-3-16-5-7-18(8-6-16)23(29)14-33-15-23/h5-8,11-12,29-30H,9-10,13-15H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyMKYXCVVPYAGPGV-JOCHJYFZSA-N
MW487.53 g/mol
LogP0.59
Rot. Bonds6

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

(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368780) has the molecular formula C23H25N3O7S and a molecular weight of 487.53 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368780
Molecular FormulaC23H25N3O7S
Molecular Weight487.53 g/mol
Exact Mass487.14
IUPAC Name(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C23H25N3O7S/c1-22(20(27)24-30,34(2,31)32)9-10-25-13-19-11-17(12-26(19)21(25)28)4-3-16-5-7-18(8-6-16)23(29)14-33-15-23/h5-8,11-12,29-30H,9-10,13-15H2,1-2H3,(H,24,27)/t22-/m1/s1
InChIKeyMKYXCVVPYAGPGV-JOCHJYFZSA-N
XLogP0.59
TPSA138.17 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.53
LogP ≤ 50.59
H-Bond Donors ≤ 53
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-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118368780) is (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is MKYXCVVPYAGPGV-JOCHJYFZSA-N. The full InChI is InChI=1S/C23H25N3O7S/c1-22(20(27)24-30,34(2,31)32)9-10-25-13-19-11-17(12-26(19)21(25)28)4-3-16-5-7-18(8-6-16)23(29)14-33-15-23/h5-8,11-12,29-30H,9-10,13-15H2,1-2H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 487.53 g/mol, XLogP of 0.59, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-hydroxy-4-[6-[2-[4-(3-hydroxyoxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).