(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid

C31H25NO4 — CID 27046989

IUPAC(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C(=O)[C@@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H25NO4/c1-21-17-19-25(20-18-21)32-27(24-15-9-4-10-16-24)31(30(35)36,28(33)29(32)34)26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-20,26-27H,1H3,(H,35,36)/t27-,31+/m0/s1
InChIKeyNPFKNCOPJQPVNK-JTSJOTPCSA-N
MW475.54 g/mol
LogP5.56
Rot. Bonds6

About (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid

(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid (PubChem CID 27046989) has the molecular formula C31H25NO4 and a molecular weight of 475.54 g/mol. Its IUPAC name is (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid
PubChem CID27046989
Molecular FormulaC31H25NO4
Molecular Weight475.54 g/mol
Exact Mass475.18
IUPAC Name(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid
SMILESCc1ccc(N2C(=O)C(=O)[C@@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2)cc1
InChIInChI=1S/C31H25NO4/c1-21-17-19-25(20-18-21)32-27(24-15-9-4-10-16-24)31(30(35)36,28(33)29(32)34)26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-20,26-27H,1H3,(H,35,36)/t27-,31+/m0/s1
InChIKeyNPFKNCOPJQPVNK-JTSJOTPCSA-N
XLogP5.56
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.54
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid?
The IUPAC name of (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid (CID 27046989) is (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid is Cc1ccc(N2C(=O)C(=O)[C@@](C(=O)O)(C(c3ccccc3)c3ccccc3)[C@@H]2c2ccccc2)cc1.
What is the InChIKey of (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid?
The InChIKey is NPFKNCOPJQPVNK-JTSJOTPCSA-N. The full InChI is InChI=1S/C31H25NO4/c1-21-17-19-25(20-18-21)32-27(24-15-9-4-10-16-24)31(30(35)36,28(33)29(32)34)26(22-11-5-2-6-12-22)23-13-7-3-8-14-23/h2-20,26-27H,1H3,(H,35,36)/t27-,31+/m0/s1.
What are the key properties of (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid?
(2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid has a molecular weight of 475.54 g/mol, XLogP of 5.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-benzhydryl-1-(4-methylphenyl)-4,5-dioxo-2-phenylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 27046989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).