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

C23H25N3O5 — CID 8524371

IUPAC[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H25N3O5/c1-14-4-10-20(11-5-14)26-13-17(12-21(26)28)23(30)31-15(2)22(29)25-19-8-6-18(7-9-19)24-16(3)27/h4-11,15,17H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t15-,17+/m0/s1
InChIKeyBPVKVOHOINSXIV-DOTOQJQBSA-N
MW423.47 g/mol
LogP2.88
Rot. Bonds6

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

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 8524371) has the molecular formula C23H25N3O5 and a molecular weight of 423.47 g/mol. Its IUPAC name is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
PubChem CID8524371
Molecular FormulaC23H25N3O5
Molecular Weight423.47 g/mol
Exact Mass423.18
IUPAC Name[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
SMILESCC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1
InChIInChI=1S/C23H25N3O5/c1-14-4-10-20(11-5-14)26-13-17(12-21(26)28)23(30)31-15(2)22(29)25-19-8-6-18(7-9-19)24-16(3)27/h4-11,15,17H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t15-,17+/m0/s1
InChIKeyBPVKVOHOINSXIV-DOTOQJQBSA-N
XLogP2.88
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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-anilino-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871288
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871311
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871317
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871315
[1-oxo-1-(4-sulfamoylanilino)propan-2-yl] 1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 42903647
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871190
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8524463
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956283
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] (3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 1411070
[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7871293
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956449
[(2S)-1-[(4-methylphenyl)methylamino]-1-oxopropan-2-yl] (3S)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8956592

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate (CID 8524371) is [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is CC(=O)Nc1ccc(NC(=O)[C@H](C)OC(=O)[C@@H]2CC(=O)N(c3ccc(C)cc3)C2)cc1.
What is the InChIKey of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is BPVKVOHOINSXIV-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H25N3O5/c1-14-4-10-20(11-5-14)26-13-17(12-21(26)28)23(30)31-15(2)22(29)25-19-8-6-18(7-9-19)24-16(3)27/h4-11,15,17H,12-13H2,1-3H3,(H,24,27)(H,25,29)/t15-,17+/m0/s1.
What are the key properties of [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate?
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 423.47 g/mol, XLogP of 2.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 8524371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).