(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

C22H28N4O5S — CID 135315374

IUPAC(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
SMILESCN1CCC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1
InChIInChI=1S/C22H28N4O5S/c1-22(20(27)23-29,32(3,30)31)10-13-25-16-19-14-18(15-26(19)21(25)28)7-5-4-6-17-8-11-24(2)12-9-17/h14-15,17,29H,8-13,16H2,1-3H3,(H,23,27)/t22-/m1/s1
InChIKeyHWZWFZYNQAGOQG-JOCHJYFZSA-N
MW460.56 g/mol
LogP0.67
Rot. Bonds5

About (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

(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 (PubChem CID 135315374) has the molecular formula C22H28N4O5S and a molecular weight of 460.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID135315374
Molecular FormulaC22H28N4O5S
Molecular Weight460.56 g/mol
Exact Mass460.18
IUPAC Name(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
SMILESCN1CCC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1
InChIInChI=1S/C22H28N4O5S/c1-22(20(27)23-29,32(3,30)31)10-13-25-16-19-14-18(15-26(19)21(25)28)7-5-4-6-17-8-11-24(2)12-9-17/h14-15,17,29H,8-13,16H2,1-3H3,(H,23,27)/t22-/m1/s1
InChIKeyHWZWFZYNQAGOQG-JOCHJYFZSA-N
XLogP0.67
TPSA111.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.56
LogP ≤ 50.67
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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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
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
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
[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-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
(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-[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)-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)-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)-2-methyl-2-methylsulfonyl-4-[6-[4-[1-(oxetan-3-yl)azetidin-3-yl]buta-1,3-diynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]butanoic acid
CID 135365420

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CN1CCC(C#CC#Cc2cc3n(c2)C(=O)N(CC[C@](C)(C(=O)NO)S(C)(=O)=O)C3)CC1.
What is the InChIKey of (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?
The InChIKey is HWZWFZYNQAGOQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H28N4O5S/c1-22(20(27)23-29,32(3,30)31)10-13-25-16-19-14-18(15-26(19)21(25)28)7-5-4-6-17-8-11-24(2)12-9-17/h14-15,17,29H,8-13,16H2,1-3H3,(H,23,27)/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 460.56 g/mol, XLogP of 0.67, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 135315374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).