N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide

C36H33N3O5 — CID 58640060

About N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide (PubChem CID 58640060) has the molecular formula C36H33N3O5 and a molecular weight of 587.68 g/mol. Its IUPAC name is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
• PubChem CID: 58640060
• Molecular Formula: C36H33N3O5
• Molecular Weight: 587.68 g/mol
• Exact Mass: 587.24
• IUPAC Name: N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide
• SMILES: O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C36H33N3O5/c40-28-18-16-24(17-19-28)22-29(37-34(42)32(25-10-4-1-5-11-25)26-12-6-2-7-13-26)36(44)38-21-20-30-33(38)31(41)23-39(30)35(43)27-14-8-3-9-15-27/h1-19,29-30,32-33,40H,20-23H2,(H,37,42)/t29-,30+,33-/m0/s1
• InChIKey: XUTMHZZUDSTMOL-VATRQPNGSA-N
• XLogP: 3.95
• TPSA: 107.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.68
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?

The IUPAC name of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide (CID 58640060) is N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide.

What is the SMILES notation for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?

The canonical SMILES for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide is O=C(N[C@@H](Cc1ccc(O)cc1)C(=O)N1CC[C@@H]2[C@H]1C(=O)CN2C(=O)c1ccccc1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?

The InChIKey is XUTMHZZUDSTMOL-VATRQPNGSA-N. The full InChI is InChI=1S/C36H33N3O5/c40-28-18-16-24(17-19-28)22-29(37-34(42)32(25-10-4-1-5-11-25)26-12-6-2-7-13-26)36(44)38-21-20-30-33(38)31(41)23-39(30)35(43)27-14-8-3-9-15-27/h1-19,29-30,32-33,40H,20-23H2,(H,37,42)/t29-,30+,33-/m0/s1.

What are the key properties of N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide?

N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide has a molecular weight of 587.68 g/mol, XLogP of 3.95, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[(3aR,6aS)-4-benzoyl-6-oxo-3,3a,5,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 58640060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).