(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

C27H27N3O4 — CID 124585167

IUPAC(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C27H27N3O4/c1-19-7-9-20(10-8-19)16-28-27(33)21-15-26(32)30(17-21)23-11-13-24(14-12-23)34-18-25(31)29-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3,(H,28,33)(H,29,31)/t21-/m1/s1
InChIKeyHIAGVMCITPQADE-OAQYLSRUSA-N
MW457.53 g/mol
LogP3.68
Rot. Bonds8

About (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide

(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124585167) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124585167
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC Name(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1
InChIInChI=1S/C27H27N3O4/c1-19-7-9-20(10-8-19)16-28-27(33)21-15-26(32)30(17-21)23-11-13-24(14-12-23)34-18-25(31)29-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3,(H,28,33)(H,29,31)/t21-/m1/s1
InChIKeyHIAGVMCITPQADE-OAQYLSRUSA-N
XLogP3.68
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 40976963
(3S)-N-[(4-methoxyphenyl)methyl]-1-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 40976965
(3S)-1-[4-[2-(4-ethoxyanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126159725
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124579857
(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582044
(3R)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124582043
(3R)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126142833
(3S)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126142836
N-[(4-methoxyphenyl)methyl]-1-[4-[2-(3-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 23820935
(3S)-N-benzyl-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124585638
(3R)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582438
(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582439

Frequently Asked Questions

What is the IUPAC name of (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 124585167) is (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CNC(=O)[C@@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4)cc3)C2)cc1.
What is the InChIKey of (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HIAGVMCITPQADE-OAQYLSRUSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-19-7-9-20(10-8-19)16-28-27(33)21-15-26(32)30(17-21)23-11-13-24(14-12-23)34-18-25(31)29-22-5-3-2-4-6-22/h2-14,21H,15-18H2,1H3,(H,28,33)(H,29,31)/t21-/m1/s1.
What are the key properties of (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 457.53 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124585167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).