[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

C23H25N3O6 — CID 97066646

IUPAC[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O
InChIInChI=1S/C23H25N3O6/c1-14(22(29)25-18-10-8-17(9-11-18)24-15(2)27)32-23(30)16-12-21(28)26(13-16)19-6-4-5-7-20(19)31-3/h4-11,14,16H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-,16+/m1/s1
InChIKeyMPNDMXZRNOTEOE-ZBFHGGJFSA-N
MW439.47 g/mol
LogP2.58
Rot. Bonds7

About [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate

[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 97066646) has the molecular formula C23H25N3O6 and a molecular weight of 439.47 g/mol. Its IUPAC name is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID97066646
Molecular FormulaC23H25N3O6
Molecular Weight439.47 g/mol
Exact Mass439.17
IUPAC Name[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCOc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O
InChIInChI=1S/C23H25N3O6/c1-14(22(29)25-18-10-8-17(9-11-18)24-15(2)27)32-23(30)16-12-21(28)26(13-16)19-6-4-5-7-20(19)31-3/h4-11,14,16H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-,16+/m1/s1
InChIKeyMPNDMXZRNOTEOE-ZBFHGGJFSA-N
XLogP2.58
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.47
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 71904834
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7544969
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-(2-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 42915881
[1-(cyclopentylamino)-1-oxopropan-2-yl] 1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 24652416
[(2R)-1-(cycloheptylamino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946410
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8881842
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7466422
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2S)-1-[(3,5-dichloro-2-pyridinyl)amino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 40943415
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3S)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824466
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7824465
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3R)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8946465

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate (CID 97066646) is [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is COc1ccccc1N1C[C@@H](C(=O)O[C@H](C)C(=O)Nc2ccc(NC(C)=O)cc2)CC1=O.
What is the InChIKey of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is MPNDMXZRNOTEOE-ZBFHGGJFSA-N. The full InChI is InChI=1S/C23H25N3O6/c1-14(22(29)25-18-10-8-17(9-11-18)24-15(2)27)32-23(30)16-12-21(28)26(13-16)19-6-4-5-7-20(19)31-3/h4-11,14,16H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t14-,16+/m1/s1.
What are the key properties of [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 439.47 g/mol, XLogP of 2.58, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3S)-1-(2-methoxyphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 97066646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).