(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

C29H31N3O4 — CID 41020383

IUPAC(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-19-13-20(2)28(21(3)14-19)31-26(33)18-36-25-11-9-24(10-12-25)32-17-23(15-27(32)34)29(35)30-16-22-7-5-4-6-8-22/h4-14,23H,15-18H2,1-3H3,(H,30,35)(H,31,33)/t23-/m1/s1
InChIKeyFWSPQAFPUCZDKO-HSZRJFAPSA-N
MW485.58 g/mol
LogP4.30
Rot. Bonds8

About (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide

(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (PubChem CID 41020383) has the molecular formula C29H31N3O4 and a molecular weight of 485.58 g/mol. Its IUPAC name is (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
PubChem CID41020383
Molecular FormulaC29H31N3O4
Molecular Weight485.58 g/mol
Exact Mass485.23
IUPAC Name(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
SMILESCc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1
InChIInChI=1S/C29H31N3O4/c1-19-13-20(2)28(21(3)14-19)31-26(33)18-36-25-11-9-24(10-12-25)32-17-23(15-27(32)34)29(35)30-16-22-7-5-4-6-8-22/h4-14,23H,15-18H2,1-3H3,(H,30,35)(H,31,33)/t23-/m1/s1
InChIKeyFWSPQAFPUCZDKO-HSZRJFAPSA-N
XLogP4.30
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.58
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-N-benzyl-1-[4-[2-(4-bromo-2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126142246
(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
(3S)-N-benzyl-1-[4-[2-(2-ethyl-6-methylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 126130551
(3S)-N-benzyl-1-[4-[2-(3,4-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxopyrrolidine-3-carboxamide
CID 124585638
(3S)-N-methyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 7477579
(3S)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126158282
(3R)-N-(1,3-benzodioxol-5-ylmethyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 126158281
(3R)-N-(2-methylpropyl)-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide
CID 124631374
(3R)-1-[4-(2-anilino-2-oxoethoxy)phenyl]-N-[(4-methylphenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 124585167
5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]-N-prop-2-enylpyrrolidine-3-carboxamide
CID 6486854
(3R)-1-[4-[2-(2,6-dimethylanilino)-2-oxoethoxy]phenyl]-5-oxo-N-(2-phenylethyl)pyrrolidine-3-carboxamide
CID 124581964

Frequently Asked Questions

What is the IUPAC name of (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide (CID 41020383) is (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is Cc1cc(C)c(NC(=O)COc2ccc(N3C[C@H](C(=O)NCc4ccccc4)CC3=O)cc2)c(C)c1.
What is the InChIKey of (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
The InChIKey is FWSPQAFPUCZDKO-HSZRJFAPSA-N. The full InChI is InChI=1S/C29H31N3O4/c1-19-13-20(2)28(21(3)14-19)31-26(33)18-36-25-11-9-24(10-12-25)32-17-23(15-27(32)34)29(35)30-16-22-7-5-4-6-8-22/h4-14,23H,15-18H2,1-3H3,(H,30,35)(H,31,33)/t23-/m1/s1.
What are the key properties of (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide?
(3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide has a molecular weight of 485.58 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-benzyl-5-oxo-1-[4-[2-oxo-2-(2,4,6-trimethylanilino)ethoxy]phenyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 41020383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).