[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

C23H22N2O5 — CID 9385809

IUPAC[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O5/c1-15(26)18-12-21(24-13-18)23(28)30-16(2)22(27)25-19-8-10-20(11-9-19)29-14-17-6-4-3-5-7-17/h3-13,16,24H,14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyVEBSCVOHOKKEDZ-INIZCTEOSA-N
MW406.44 g/mol
LogP3.98
Rot. Bonds8

About [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate

[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (PubChem CID 9385809) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
PubChem CID9385809
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Name[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
SMILESCC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)c1
InChIInChI=1S/C23H22N2O5/c1-15(26)18-12-21(24-13-18)23(28)30-16(2)22(27)25-19-8-10-20(11-9-19)29-14-17-6-4-3-5-7-17/h3-13,16,24H,14H2,1-2H3,(H,25,27)/t16-/m0/s1
InChIKeyVEBSCVOHOKKEDZ-INIZCTEOSA-N
XLogP3.98
TPSA97.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385568
[(2S)-1-(4-ethylanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385595
[(2R)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] benzoate
CID 7514975
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-phenylmethoxybenzoate
CID 7240030
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-methoxybenzoate
CID 7872698
2-(4-acetylphenoxy)-N-(4-phenylmethoxyphenyl)propanamide
CID 4879204
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] pyridine-2-carboxylate
CID 7866567
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 3-chlorobenzoate
CID 7860029
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 2,6-difluorobenzoate
CID 7725700
[(2S)-1-(3-chloroanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9385582
[(2R)-1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386404
[(2R)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate
CID 9386378

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate (CID 9385809) is [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is CC(=O)c1c[nH]c(C(=O)O[C@@H](C)C(=O)Nc2ccc(OCc3ccccc3)cc2)c1.
What is the InChIKey of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
The InChIKey is VEBSCVOHOKKEDZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-15(26)18-12-21(24-13-18)23(28)30-16(2)22(27)25-19-8-10-20(11-9-19)29-14-17-6-4-3-5-7-17/h3-13,16,24H,14H2,1-2H3,(H,25,27)/t16-/m0/s1.
What are the key properties of [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate?
[(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 3.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-(4-phenylmethoxyanilino)propan-2-yl] 4-acetyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 9385809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).