(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C40H44N4O4 — CID 73353565

About (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 73353565) has the molecular formula C40H44N4O4 and a molecular weight of 644.82 g/mol. Its IUPAC name is (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 73353565
• Molecular Formula: C40H44N4O4
• Molecular Weight: 644.82 g/mol
• Exact Mass: 644.34
• IUPAC Name: (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: C[C@](O)(c1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3[C@@](C)(O)c3ccccc3)cc2)cc1
• InChI: InChI=1S/C40H44N4O4/c1-39(47,31-11-5-3-6-12-31)43-27-9-15-35(43)37(45)41-33-23-19-29(20-24-33)17-18-30-21-25-34(26-22-30)42-38(46)36-16-10-28-44(36)40(2,48)32-13-7-4-8-14-32/h3-8,11-14,17-26,35-36,47-48H,9-10,15-16,27-28H2,1-2H3,(H,41,45)(H,42,46)/b18-17+/t35-,36-,39-,40-/m0/s1
• InChIKey: OQPCBRUAQKPVNO-ZLLOCRDSSA-N
• XLogP: 6.39
• TPSA: 105.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.82
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 73353565) is (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is C[C@](O)(c1ccccc1)N1CCC[C@H]1C(=O)Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3[C@@](C)(O)c3ccccc3)cc2)cc1.

What is the InChIKey of (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is OQPCBRUAQKPVNO-ZLLOCRDSSA-N. The full InChI is InChI=1S/C40H44N4O4/c1-39(47,31-11-5-3-6-12-31)43-27-9-15-35(43)37(45)41-33-23-19-29(20-24-33)17-18-30-21-25-34(26-22-30)42-38(46)36-16-10-28-44(36)40(2,48)32-13-7-4-8-14-32/h3-8,11-14,17-26,35-36,47-48H,9-10,15-16,27-28H2,1-2H3,(H,41,45)(H,42,46)/b18-17+/t35-,36-,39-,40-/m0/s1.

What are the key properties of (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 644.82 g/mol, XLogP of 6.39, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(1S)-1-hydroxy-1-phenylethyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(1S)-1-hydroxy-1-phenylethyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 73353565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).