[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

C23H25N3O5 — CID 9169022

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-14-5-8-17(9-6-14)22(29)25-26-12-18(11-21(26)28)23(30)31-13-20(27)24-19-10-15(2)4-7-16(19)3/h4-10,18H,11-13H2,1-3H3,(H,24,27)(H,25,29)/t18-/m0/s1
InChIKeyWZUFAZCKJNPKAR-SFHVURJKSA-N
MW423.47 g/mol
LogP2.29
Rot. Bonds6

About [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate

[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (PubChem CID 9169022) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
PubChem CID9169022
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1
InChIInChI=1S/C23H25N3O5/c1-14-5-8-17(9-6-14)22(29)25-26-12-18(11-21(26)28)23(30)31-13-20(27)24-19-10-15(2)4-7-16(19)3/h4-10,18H,11-13H2,1-3H3,(H,24,27)(H,25,29)/t18-/m0/s1
InChIKeyWZUFAZCKJNPKAR-SFHVURJKSA-N
XLogP2.29
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.47
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(2,4-dimethylanilino)-2-oxoethyl] (3R)-1-[(4-bromobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580423
[2-(2,5-dimethylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580270
[2-(2-ethylanilino)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 9169237
[2-(4-bromo-2,3-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580504
[2-(2-methylanilino)-2-oxoethyl] (3S)-1-[(4-chlorobenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124580701
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281773
[2-(4-bromo-2-methylanilino)-2-oxoethyl] (3R)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 124579296
[2-(3,5-dimethylanilino)-2-oxoethyl] (3S)-1-benzamido-5-oxopyrrolidine-3-carboxylate
CID 9166626
[2-(4-methylphenyl)-2-oxoethyl] (3R)-1-[(3-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281797
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 7281777
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-(2-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 126133656
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3R)-1-[(2,6-dimethoxybenzoyl)amino]-5-oxopyrrolidine-3-carboxylate
CID 124579886

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate (CID 9169022) is [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(C(=O)NN2C[C@@H](C(=O)OCC(=O)Nc3cc(C)ccc3C)CC2=O)cc1.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is WZUFAZCKJNPKAR-SFHVURJKSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14-5-8-17(9-6-14)22(29)25-26-12-18(11-21(26)28)23(30)31-13-20(27)24-19-10-15(2)4-7-16(19)3/h4-10,18H,11-13H2,1-3H3,(H,24,27)(H,25,29)/t18-/m0/s1.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (3S)-1-[(4-methylbenzoyl)amino]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 9169022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).