[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate

C36H36N4O6 — CID 59266674

About [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate

[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate (PubChem CID 59266674) has the molecular formula C36H36N4O6 and a molecular weight of 620.71 g/mol. Its IUPAC name is [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate.

Molecular Properties

• Compound Name: [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate
• PubChem CID: 59266674
• Molecular Formula: C36H36N4O6
• Molecular Weight: 620.71 g/mol
• Exact Mass: 620.26
• IUPAC Name: [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@H](C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(C)=O)cc3)cc2)N(C(=O)Cc2ccccc2)C1
• InChI: InChI=1S/C36H36N4O6/c1-24(41)39-20-6-9-32(39)35(44)37-29-16-12-26(13-17-29)10-11-27-14-18-30(19-15-27)38-36(45)33-22-31(46-25(2)42)23-40(33)34(43)21-28-7-4-3-5-8-28/h3-5,7-8,12-19,31-33H,6,9,20-23H2,1-2H3,(H,37,44)(H,38,45)/t31-,32+,33+/m1/s1
• InChIKey: HKUTVPKPSGYUAS-CEUYOYMZSA-N
• XLogP: 3.75
• TPSA: 125.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.71
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate?

The IUPAC name of [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate (CID 59266674) is [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate.

What is the SMILES notation for [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate?

The canonical SMILES for [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate is CC(=O)O[C@@H]1C[C@@H](C(=O)Nc2ccc(C#Cc3ccc(NC(=O)[C@@H]4CCCN4C(C)=O)cc3)cc2)N(C(=O)Cc2ccccc2)C1.

What is the InChIKey of [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate?

The InChIKey is HKUTVPKPSGYUAS-CEUYOYMZSA-N. The full InChI is InChI=1S/C36H36N4O6/c1-24(41)39-20-6-9-32(39)35(44)37-29-16-12-26(13-17-29)10-11-27-14-18-30(19-15-27)38-36(45)33-22-31(46-25(2)42)23-40(33)34(43)21-28-7-4-3-5-8-28/h3-5,7-8,12-19,31-33H,6,9,20-23H2,1-2H3,(H,37,44)(H,38,45)/t31-,32+,33+/m1/s1.

What are the key properties of [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate?

[(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate has a molecular weight of 620.71 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,5S)-5-[[4-[2-[4-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]phenyl]ethynyl]phenyl]carbamoyl]-1-(2-phenylacetyl)pyrrolidin-3-yl] acetate is sourced from PubChem (CID 59266674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).