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

C22H26N4O7S2 — CID 118368760

IUPAC(2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(CNS(C)(=O)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H26N4O7S2/c1-22(20(27)24-29,34(2,30)31)10-11-25-15-19-12-18(14-26(19)21(25)28)9-6-16-4-7-17(8-5-16)13-23-35(3,32)33/h4-5,7-8,12,14,23,29H,10-11,13,15H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyQSPASSAXRORLKO-JOCHJYFZSA-N
MW522.61 g/mol
LogP0.42
Rot. Bonds8

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

(2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (PubChem CID 118368760) has the molecular formula C22H26N4O7S2 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
PubChem CID118368760
Molecular FormulaC22H26N4O7S2
Molecular Weight522.61 g/mol
Exact Mass522.12
IUPAC Name(2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(CNS(C)(=O)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O
InChIInChI=1S/C22H26N4O7S2/c1-22(20(27)24-29,34(2,30)31)10-11-25-15-19-12-18(14-26(19)21(25)28)9-6-16-4-7-17(8-5-16)13-23-35(3,32)33/h4-5,7-8,12,14,23,29H,10-11,13,15H2,1-3H3,(H,24,27)/t22-/m1/s1
InChIKeyQSPASSAXRORLKO-JOCHJYFZSA-N
XLogP0.42
TPSA154.88 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 50.42
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-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide (CID 118368760) is (2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)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-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is C[C@@](CCN1Cc2cc(C#Cc3ccc(CNS(C)(=O)=O)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.
What is the InChIKey of (2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
The InChIKey is QSPASSAXRORLKO-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H26N4O7S2/c1-22(20(27)24-29,34(2,30)31)10-11-25-15-19-12-18(14-26(19)21(25)28)9-6-16-4-7-17(8-5-16)13-23-35(3,32)33/h4-5,7-8,12,14,23,29H,10-11,13,15H2,1-3H3,(H,24,27)/t22-/m1/s1.
What are the key properties of (2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide?
(2R)-N-hydroxy-4-[6-[2-[4-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide has a molecular weight of 522.61 g/mol, XLogP of 0.42, 8 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-(methanesulfonamidomethyl)phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-2-methyl-2-methylsulfonylbutanamide is sourced from PubChem (CID 118368760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).