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

C28H29N3O4 — CID 124582044

IUPAC(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1
InChIInChI=1S/C28H29N3O4/c1-19-7-9-21(10-8-19)16-29-28(34)22-15-27(33)31(17-22)23-11-13-24(14-12-23)35-18-26(32)30-25-6-4-3-5-20(25)2/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1
InChIKeyOBADZVIUKQQTLO-QFIPXVFZSA-N
MW471.56 g/mol
LogP3.99
Rot. Bonds8

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

(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124582044) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124582044
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1
InChIInChI=1S/C28H29N3O4/c1-19-7-9-21(10-8-19)16-29-28(34)22-15-27(33)31(17-22)23-11-13-24(14-12-23)35-18-26(32)30-25-6-4-3-5-20(25)2/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1
InChIKeyOBADZVIUKQQTLO-QFIPXVFZSA-N
XLogP3.99
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(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
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124585167
(3S)-N-[(4-chlorophenyl)methyl]-1-[4-[2-(2,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126158660
(3R)-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 26365345
(3R)-1-[4-[2-(2-chloroanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126162227
(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-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methoxyphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126140941

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide (CID 124582044) is (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(CNC(=O)[C@H]2CC(=O)N(c3ccc(OCC(=O)Nc4ccccc4C)cc3)C2)cc1.
What is the InChIKey of (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OBADZVIUKQQTLO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-7-9-21(10-8-19)16-29-28(34)22-15-27(33)31(17-22)23-11-13-24(14-12-23)35-18-26(32)30-25-6-4-3-5-20(25)2/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1.
What are the key properties of (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[2-(2-methylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124582044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).