(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione

C25H30N2O3S — CID 124553060

IUPAC(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCC(=O)c1ccc(CC(C)C)nc1S[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H30N2O3S/c1-5-6-7-21(28)20-13-10-18(14-16(2)3)26-24(20)31-22-15-23(29)27(25(22)30)19-11-8-17(4)9-12-19/h8-13,16,22H,5-7,14-15H2,1-4H3/t22-/m1/s1
InChIKeyHZLLVDRRNDALDL-JOCHJYFZSA-N
MW438.59 g/mol
LogP5.39
Rot. Bonds9

About (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione

(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione (PubChem CID 124553060) has the molecular formula C25H30N2O3S and a molecular weight of 438.59 g/mol. Its IUPAC name is (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
PubChem CID124553060
Molecular FormulaC25H30N2O3S
Molecular Weight438.59 g/mol
Exact Mass438.20
IUPAC Name(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione
SMILESCCCCC(=O)c1ccc(CC(C)C)nc1S[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O
InChIInChI=1S/C25H30N2O3S/c1-5-6-7-21(28)20-13-10-18(14-16(2)3)26-24(20)31-22-15-23(29)27(25(22)30)19-11-8-17(4)9-12-19/h8-13,16,22H,5-7,14-15H2,1-4H3/t22-/m1/s1
InChIKeyHZLLVDRRNDALDL-JOCHJYFZSA-N
XLogP5.39
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.59
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The IUPAC name of (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione (CID 124553060) is (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione is CCCCC(=O)c1ccc(CC(C)C)nc1S[C@@H]1CC(=O)N(c2ccc(C)cc2)C1=O.
What is the InChIKey of (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
The InChIKey is HZLLVDRRNDALDL-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H30N2O3S/c1-5-6-7-21(28)20-13-10-18(14-16(2)3)26-24(20)31-22-15-23(29)27(25(22)30)19-11-8-17(4)9-12-19/h8-13,16,22H,5-7,14-15H2,1-4H3/t22-/m1/s1.
What are the key properties of (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione?
(3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione has a molecular weight of 438.59 g/mol, XLogP of 5.39, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-(4-methylphenyl)-3-[[6-(2-methylpropyl)-3-pentanoyl-2-pyridinyl]sulfanyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 124553060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).