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

C22H25N3O7S — CID 129021399

IUPAC(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H25N3O7S/c1-22(20(28)23-30,33(2,31)32)9-10-24-13-18-11-16(12-25(18)21(24)29)4-3-15-5-7-17(8-6-15)19(27)14-26/h5-8,11-12,19,26-27,30H,9-10,13-14H2,1-2H3,(H,23,28)/t19-,22-/m1/s1
InChIKeyIGDUVBBZILMBCM-DENIHFKCSA-N
MW475.52 g/mol
LogP0.40
Rot. Bonds7

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

(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (PubChem CID 129021399) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
PubChem CID129021399
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H25N3O7S/c1-22(20(28)23-30,33(2,31)32)9-10-24-13-18-11-16(12-25(18)21(24)29)4-3-15-5-7-17(8-6-15)19(27)14-26/h5-8,11-12,19,26-27,30H,9-10,13-14H2,1-2H3,(H,23,28)/t19-,22-/m1/s1
InChIKeyIGDUVBBZILMBCM-DENIHFKCSA-N
XLogP0.40
TPSA149.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 50.40
H-Bond Donors ≤ 54
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)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide (CID 129021399) is (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-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-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc([C@H](O)CO)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is IGDUVBBZILMBCM-DENIHFKCSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-22(20(28)23-30,33(2,31)32)9-10-24-13-18-11-16(12-25(18)21(24)29)4-3-15-5-7-17(8-6-15)19(27)14-26/h5-8,11-12,19,26-27,30H,9-10,13-14H2,1-2H3,(H,23,28)/t19-,22-/m1/s1.
What are the key properties of (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 475.52 g/mol, XLogP of 0.40, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-[4-[(1S)-1,2-dihydroxyethyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 129021399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).