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

C46H56N6O13S2 — CID 118368901

IUPAC(2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCCOC(C)(C)c1ccc(C#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)cc1.C[C@@](CCN1Cc2cc(-c3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H31N3O6S.C21H25N3O7S/c1-6-34-24(2,3)20-11-9-18(10-12-20)7-8-19-15-21-17-27(23(30)28(21)16-19)14-13-25(4,22(29)26-31)35(5,32)33;1-20(18(25)22-28,32(2,29)30)7-8-23-11-17-9-15(10-24(17)19(23)26)14-3-5-16(6-4-14)21(27)12-31-13-21/h9-12,15-16,31H,6,13-14,17H2,1-5H3,(H,26,29);3-6,9-10,27-28H,7-8,11-13H2,1-2H3,(H,22,25)/t25-;20-/m11/s1
InChIKeyQTUIWEHAFPINDH-RNNIENLDSA-N
MW965.12 g/mol
LogP3.50
Rot. Bonds15

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

(2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368901) has the molecular formula C46H56N6O13S2 and a molecular weight of 965.12 g/mol. Its IUPAC name is (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368901
Molecular FormulaC46H56N6O13S2
Molecular Weight965.12 g/mol
Exact Mass964.33
IUPAC Name(2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESCCOC(C)(C)c1ccc(C#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)cc1.C[C@@](CCN1Cc2cc(-c3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C25H31N3O6S.C21H25N3O7S/c1-6-34-24(2,3)20-11-9-18(10-12-20)7-8-19-15-21-17-27(23(30)28(21)16-19)14-13-25(4,22(29)26-31)35(5,32)33;1-20(18(25)22-28,32(2,29)30)7-8-23-11-17-9-15(10-24(17)19(23)26)14-3-5-16(6-4-14)21(27)12-31-13-21/h9-12,15-16,31H,6,13-14,17H2,1-5H3,(H,26,29);3-6,9-10,27-28H,7-8,11-13H2,1-2H3,(H,22,25)/t25-;20-/m11/s1
InChIKeyQTUIWEHAFPINDH-RNNIENLDSA-N
XLogP3.50
TPSA256.11 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.12
LogP ≤ 53.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

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'}

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

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Related Compounds

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
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-(2-oxa-6-azaspiro[3.3]heptan-6-ylmethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 126651198
(2R)-N-hydroxy-4-[6-[2-[4-(2-hydroxyethoxy)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 127037549
N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 129021365
(2R)-N-hydroxy-2-methyl-2-methylsulfonyl-4-[6-[2-[4-[1-(morpholin-4-ylmethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanamide
CID 129021415
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-[(4-hydroxypiperidin-1-yl)methyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
CID 118368767
(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
(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
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
4-[6-[2-[4-(4-aminopiperidin-1-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021406
(2R)-4-[6-[2-[2-fluoro-4-[1-(hydroxymethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide
CID 129021551

Frequently Asked Questions

What is the IUPAC name of (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The IUPAC name of (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118368901) is (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide.
What is the SMILES notation for (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The canonical SMILES for (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is CCOC(C)(C)c1ccc(C#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)cc1.C[C@@](CCN1Cc2cc(-c3ccc(C4(O)COC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is QTUIWEHAFPINDH-RNNIENLDSA-N. The full InChI is InChI=1S/C25H31N3O6S.C21H25N3O7S/c1-6-34-24(2,3)20-11-9-18(10-12-20)7-8-19-15-21-17-27(23(30)28(21)16-19)14-13-25(4,22(29)26-31)35(5,32)33;1-20(18(25)22-28,32(2,29)30)7-8-23-11-17-9-15(10-24(17)19(23)26)14-3-5-16(6-4-14)21(27)12-31-13-21/h9-12,15-16,31H,6,13-14,17H2,1-5H3,(H,26,29);3-6,9-10,27-28H,7-8,11-13H2,1-2H3,(H,22,25)/t25-;20-/m11/s1.
What are the key properties of (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 965.12 g/mol, XLogP of 3.50, 15 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[6-[2-[4-(2-ethoxypropan-2-yl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;(2R)-N-hydroxy-4-[6-[4-(3-hydroxyoxetan-3-yl)phenyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).