(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

C28H29N3O4 — CID 124582439

IUPAC(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1
InChIInChI=1S/C28H29N3O4/c1-19-8-9-20(2)25(14-19)30-26(32)18-35-24-12-10-23(11-13-24)31-17-22(15-27(31)33)28(34)29-16-21-6-4-3-5-7-21/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1
InChIKeyHNZUTFKYCFVIIL-QFIPXVFZSA-N
MW471.56 g/mol
LogP3.99
Rot. Bonds8

About (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 124582439) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
PubChem CID124582439
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1
InChIInChI=1S/C28H29N3O4/c1-19-8-9-20(2)25(14-19)30-26(32)18-35-24-12-10-23(11-13-24)31-17-22(15-27(31)33)28(34)29-16-21-6-4-3-5-7-21/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1
InChIKeyHNZUTFKYCFVIIL-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)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124582438
(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)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 41020383
(3S)-N-benzyl-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124585638
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126174391
(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
(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-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126142246
(3R)-1-[4-[2-(2-ethylanilino)-2-oxoethoxy]phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 126142833
(3S)-N-benzyl-1-[4-[2-(2-fluoroanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124583940

Frequently Asked Questions

What is the IUPAC name of (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide (CID 124582439) is (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is Cc1ccc(C)c(NC(=O)COc2ccc(N3C[C@@H](C(=O)NCc4ccccc4)CC3=O)cc2)c1.
What is the InChIKey of (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is HNZUTFKYCFVIIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H29N3O4/c1-19-8-9-20(2)25(14-19)30-26(32)18-35-24-12-10-23(11-13-24)31-17-22(15-27(31)33)28(34)29-16-21-6-4-3-5-7-21/h3-14,22H,15-18H2,1-2H3,(H,29,34)(H,30,32)/t22-/m0/s1.
What are the key properties of (3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-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)-N-benzyl-1-[4-[2-(2,5-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 124582439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).