[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate

C20H23FN3O9PS — CID 135306917

IUPAC[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate
SMILESC[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@]3(F)COP(=O)(O)O)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H23FN3O9PS/c1-19(17(25)22-27,35(2,31)32)7-8-23-12-16-9-14(11-24(16)18(23)26)5-3-4-6-15-10-20(15,21)13-33-34(28,29)30/h9,11,15,27H,7-8,10,12-13H2,1-2H3,(H,22,25)(H2,28,29,30)/t15-,19+,20-/m0/s1
InChIKeySADNYYZUTLMJAA-BEVDRBHNSA-N
MW531.46 g/mol
LogP0.16
Rot. Bonds8

About [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate

[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate (PubChem CID 135306917) has the molecular formula C20H23FN3O9PS and a molecular weight of 531.46 g/mol. Its IUPAC name is [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate
PubChem CID135306917
Molecular FormulaC20H23FN3O9PS
Molecular Weight531.46 g/mol
Exact Mass531.09
IUPAC Name[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate
SMILESC[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@]3(F)COP(=O)(O)O)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C20H23FN3O9PS/c1-19(17(25)22-27,35(2,31)32)7-8-23-12-16-9-14(11-24(16)18(23)26)5-3-4-6-15-10-20(15,21)13-33-34(28,29)30/h9,11,15,27H,7-8,10,12-13H2,1-2H3,(H,22,25)(H2,28,29,30)/t15-,19+,20-/m0/s1
InChIKeySADNYYZUTLMJAA-BEVDRBHNSA-N
XLogP0.16
TPSA175.47 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.46
LogP ≤ 50.16
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': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[6-[4-[1-(deuteriomethyl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 135315772
(2R)-N-hydroxy-2-methyl-4-[6-[4-(1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methylsulfonylbutanamide
CID 135315374
(2R)-N-hydroxy-4-[6-[4-(4-hydroxyoxan-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368868
N-hydroxy-4-[6-[5-[1-hydroxy-3-(hydroxymethyl)cyclobutyl]penta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129021443
[1-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl 4-methylpiperazine-1-carboxylate
CID 135315527
N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[4-[(1R,2R)-2-(morpholin-4-ylmethyl)cyclopropyl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 135315423
(2R)-4-[6-(5-cyclobutyl-6-hydroxyhexa-1,3-diynyl)-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 118368790
4-[6-[2-[3-fluoro-4-[(2-hydroxyacetyl)amino]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021449
(2R)-4-[6-[2-[4-[(3-fluoroazetidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(4-hydroxy-1-methylpiperidin-4-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 126651524
N-hydroxy-4-[6-[2-[4-[3-(2-hydroxyethyl)-2-oxoimidazolidin-1-yl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368905
(2R)-N-hydroxy-4-[6-[2-[4-[(1R,2R)-2-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 91884582
4-[6-[2-[4-(3-aminooxetan-3-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021387

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate (CID 135306917) is [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate is C[C@@](CCN1Cc2cc(C#CC#C[C@H]3C[C@]3(F)COP(=O)(O)O)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate?
The InChIKey is SADNYYZUTLMJAA-BEVDRBHNSA-N. The full InChI is InChI=1S/C20H23FN3O9PS/c1-19(17(25)22-27,35(2,31)32)7-8-23-12-16-9-14(11-24(16)18(23)26)5-3-4-6-15-10-20(15,21)13-33-34(28,29)30/h9,11,15,27H,7-8,10,12-13H2,1-2H3,(H,22,25)(H2,28,29,30)/t15-,19+,20-/m0/s1.
What are the key properties of [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate?
[(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate has a molecular weight of 531.46 g/mol, XLogP of 0.16, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-1-fluoro-2-[4-[2-[(3R)-4-(hydroxyamino)-3-methyl-3-methylsulfonyl-4-oxobutyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-6-yl]buta-1,3-diynyl]cyclopropyl]methyl dihydrogen phosphate is sourced from PubChem (CID 135306917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).