(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

C25H25N3O5 — CID 126418908

IUPAC(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(=O)[C@@H]([C@H](c2ccc(O)cc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O
InChIInChI=1S/C25H25N3O5/c1-15-16(2)28(33)24(26(15)13-18-7-5-4-6-8-18)22(19-9-11-20(30)12-10-19)23-21(31)14-27(17(3)29)25(23)32/h4-12,22-23,30H,13-14H2,1-3H3/t22-,23-/m0/s1
InChIKeyKRKGEVZJBDRFPY-GOTSBHOMSA-N
MW447.49 g/mol
LogP2.20
Rot. Bonds5

About (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione

(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (PubChem CID 126418908) has the molecular formula C25H25N3O5 and a molecular weight of 447.49 g/mol. Its IUPAC name is (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.

Molecular Properties

Compound Name(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
PubChem CID126418908
Molecular FormulaC25H25N3O5
Molecular Weight447.49 g/mol
Exact Mass447.18
IUPAC Name(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione
SMILESCC(=O)N1CC(=O)[C@@H]([C@H](c2ccc(O)cc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O
InChIInChI=1S/C25H25N3O5/c1-15-16(2)28(33)24(26(15)13-18-7-5-4-6-8-18)22(19-9-11-20(30)12-10-19)23-21(31)14-27(17(3)29)25(23)32/h4-12,22-23,30H,13-14H2,1-3H3/t22-,23-/m0/s1
InChIKeyKRKGEVZJBDRFPY-GOTSBHOMSA-N
XLogP2.20
TPSA106.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.49
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The IUPAC name of (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione (CID 126418908) is (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione.
What is the SMILES notation for (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The canonical SMILES for (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is CC(=O)N1CC(=O)[C@@H]([C@H](c2ccc(O)cc2)c2n(Cc3ccccc3)c(C)c(C)[n+]2[O-])C1=O.
What is the InChIKey of (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
The InChIKey is KRKGEVZJBDRFPY-GOTSBHOMSA-N. The full InChI is InChI=1S/C25H25N3O5/c1-15-16(2)28(33)24(26(15)13-18-7-5-4-6-8-18)22(19-9-11-20(30)12-10-19)23-21(31)14-27(17(3)29)25(23)32/h4-12,22-23,30H,13-14H2,1-3H3/t22-,23-/m0/s1.
What are the key properties of (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione?
(3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione has a molecular weight of 447.49 g/mol, XLogP of 2.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-acetyl-3-[(R)-(1-benzyl-4,5-dimethyl-3-oxidoimidazol-3-ium-2-yl)-(4-hydroxyphenyl)methyl]pyrrolidine-2,4-dione is sourced from PubChem (CID 126418908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).