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

C25H30N4O7S — CID 127037548

IUPAC(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.O=CO
InChIInChI=1S/C24H28N4O5S.CH2O2/c1-23(21(29)26-31,34(2,32)33)11-12-27-15-20-13-18(14-28(20)22(27)30)4-3-17-5-7-19(8-6-17)24(16-25)9-10-24;2-1-3/h5-8,13-14,31H,9-12,15-16,25H2,1-2H3,(H,26,29);1H,(H,2,3)/t23-;/m1./s1
InChIKeyOQOKUYCCOBEQOJ-GNAFDRTKSA-N
MW530.60 g/mol
LogP1.06
Rot. Bonds7

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

(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid (PubChem CID 127037548) has the molecular formula C25H30N4O7S and a molecular weight of 530.60 g/mol. Its IUPAC name is (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid.

Molecular Properties

Compound Name(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid
PubChem CID127037548
Molecular FormulaC25H30N4O7S
Molecular Weight530.60 g/mol
Exact Mass530.18
IUPAC Name(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid
SMILESC[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.O=CO
InChIInChI=1S/C24H28N4O5S.CH2O2/c1-23(21(29)26-31,34(2,32)33)11-12-27-15-20-13-18(14-28(20)22(27)30)4-3-17-5-7-19(8-6-17)24(16-25)9-10-24;2-1-3/h5-8,13-14,31H,9-12,15-16,25H2,1-2H3,(H,26,29);1H,(H,2,3)/t23-;/m1./s1
InChIKeyOQOKUYCCOBEQOJ-GNAFDRTKSA-N
XLogP1.06
TPSA172.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.60
LogP ≤ 51.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid?
The IUPAC name of (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid (CID 127037548) is (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid.
What is the SMILES notation for (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid?
The canonical SMILES for (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid is C[C@@](CCN1Cc2cc(C#Cc3ccc(C4(CN)CC4)cc3)cn2C1=O)(C(=O)NO)S(C)(=O)=O.O=CO.
What is the InChIKey of (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid?
The InChIKey is OQOKUYCCOBEQOJ-GNAFDRTKSA-N. The full InChI is InChI=1S/C24H28N4O5S.CH2O2/c1-23(21(29)26-31,34(2,32)33)11-12-27-15-20-13-18(14-28(20)22(27)30)4-3-17-5-7-19(8-6-17)24(16-25)9-10-24;2-1-3/h5-8,13-14,31H,9-12,15-16,25H2,1-2H3,(H,26,29);1H,(H,2,3)/t23-;/m1./s1.
What are the key properties of (2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid?
(2R)-4-[6-[2-[4-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid has a molecular weight of 530.60 g/mol, XLogP of 1.06, 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-[1-(aminomethyl)cyclopropyl]phenyl]ethynyl]-3-oxo-1H-pyrrolo[1,2-c]imidazol-2-yl]-N-hydroxy-2-methyl-2-methylsulfonylbutanamide;formic acid is sourced from PubChem (CID 127037548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).