[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

C23H30N2O3 — CID 8672941

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)c1cc(C)n(C2CC2)c1C)c1ccccc1
InChIInChI=1S/C23H30N2O3/c1-5-18(19-9-7-6-8-10-19)14-24-22(26)17(4)28-23(27)21-13-15(2)25(16(21)3)20-11-12-20/h6-10,13,17-18,20H,5,11-12,14H2,1-4H3,(H,24,26)/t17-,18+/m0/s1
InChIKeySYWOFBUVBMCGAF-ZWKOTPCHSA-N
MW382.50 g/mol
LogP4.30
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate

[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (PubChem CID 8672941) has the molecular formula C23H30N2O3 and a molecular weight of 382.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
PubChem CID8672941
Molecular FormulaC23H30N2O3
Molecular Weight382.50 g/mol
Exact Mass382.23
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
SMILESCC[C@H](CNC(=O)[C@H](C)OC(=O)c1cc(C)n(C2CC2)c1C)c1ccccc1
InChIInChI=1S/C23H30N2O3/c1-5-18(19-9-7-6-8-10-19)14-24-22(26)17(4)28-23(27)21-13-15(2)25(16(21)3)20-11-12-20/h6-10,13,17-18,20H,5,11-12,14H2,1-4H3,(H,24,26)/t17-,18+/m0/s1
InChIKeySYWOFBUVBMCGAF-ZWKOTPCHSA-N
XLogP4.30
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.50
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate with MolForge

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Related Compounds

[(2S)-1-oxo-1-(2-propan-2-ylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062697
[1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 55423226
[(2S)-1-(2,6-dimethylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062793
[(2R)-1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062676
[(2S)-1-(2-nitroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672766
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672565
[(2R)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062688
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062786
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 9062723
[(2R)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 6-methyl-4-oxochromene-2-carboxylate
CID 8731026
[(2S)-1-oxo-1-[[(2R)-2-phenylbutyl]amino]propan-2-yl] 2-fluoro-5-sulfamoylbenzoate
CID 8506189
[(2R)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] pyridine-3-carboxylate
CID 9414407

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate (CID 8672941) is [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is CC[C@H](CNC(=O)[C@H](C)OC(=O)c1cc(C)n(C2CC2)c1C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
The InChIKey is SYWOFBUVBMCGAF-ZWKOTPCHSA-N. The full InChI is InChI=1S/C23H30N2O3/c1-5-18(19-9-7-6-8-10-19)14-24-22(26)17(4)28-23(27)21-13-15(2)25(16(21)3)20-11-12-20/h6-10,13,17-18,20H,5,11-12,14H2,1-4H3,(H,24,26)/t17-,18+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate?
[(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate has a molecular weight of 382.50 g/mol, XLogP of 4.30, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylbutyl]amino]propan-2-yl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate is sourced from PubChem (CID 8672941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).