[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

C25H26N2O4 — CID 8672321

IUPAC[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
InChIInChI=1S/C25H26N2O4/c1-16-13-23(17(2)27(16)15-20-9-6-5-7-10-20)25(30)31-19(4)24(29)26-22-12-8-11-21(14-22)18(3)28/h5-14,19H,15H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyMNMGSDHOFPBDLP-LJQANCHMSA-N
MW418.49 g/mol
LogP4.54
Rot. Bonds7

About [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate

[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672321) has the molecular formula C25H26N2O4 and a molecular weight of 418.49 g/mol. Its IUPAC name is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672321
Molecular FormulaC25H26N2O4
Molecular Weight418.49 g/mol
Exact Mass418.19
IUPAC Name[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1
InChIInChI=1S/C25H26N2O4/c1-16-13-23(17(2)27(16)15-20-9-6-5-7-10-20)25(30)31-19(4)24(29)26-22-12-8-11-21(14-22)18(3)28/h5-14,19H,15H2,1-4H3,(H,26,29)/t19-/m1/s1
InChIKeyMNMGSDHOFPBDLP-LJQANCHMSA-N
XLogP4.54
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.49
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(4-carbamoylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 46819165
[(2R)-1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062600
[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672425
[(2S)-1-(methoxycarbonylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062553
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062563
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-bromobenzoate
CID 2623845
[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 8911939
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 3-phenylpropanoate
CID 7654441
[(2S)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(methylamino)benzoate
CID 7953511
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-ethoxybenzoate
CID 8606094
[1-(3-acetylanilino)-1-oxopropan-2-yl] 3-methylbenzoate
CID 6915148
[1-(3-acetylanilino)-1-oxopropan-2-yl] 4-chloro-2-hydroxybenzoate
CID 55325734

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672321) is [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is CC(=O)c1cccc(NC(=O)[C@@H](C)OC(=O)c2cc(C)n(Cc3ccccc3)c2C)c1.
What is the InChIKey of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is MNMGSDHOFPBDLP-LJQANCHMSA-N. The full InChI is InChI=1S/C25H26N2O4/c1-16-13-23(17(2)27(16)15-20-9-6-5-7-10-20)25(30)31-19(4)24(29)26-22-12-8-11-21(14-22)18(3)28/h5-14,19H,15H2,1-4H3,(H,26,29)/t19-/m1/s1.
What are the key properties of [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate?
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 418.49 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 1-benzyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).