benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

C40H40N4O8 — CID 58768611

About benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate

benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 58768611) has the molecular formula C40H40N4O8 and a molecular weight of 704.78 g/mol. Its IUPAC name is benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 58768611
• Molecular Formula: C40H40N4O8
• Molecular Weight: 704.78 g/mol
• Exact Mass: 704.28
• IUPAC Name: benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C40H40N4O8/c45-33-21-35(43(23-33)39(49)51-25-29-7-3-1-4-8-29)37(47)41-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)42-38(48)36-22-34(46)24-44(36)40(50)52-26-30-9-5-2-6-10-30/h1-20,33-36,45-46H,21-26H2,(H,41,47)(H,42,48)/b12-11+/t33-,34-,35-,36-/m0/s1
• InChIKey: YZCOEXAZBYJNGW-PVRKGOAISA-N
• XLogP: 5.28
• TPSA: 157.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.78
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 58768611) is benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

What is the SMILES notation for benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The canonical SMILES for benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3C[C@H](O)CN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1C[C@H](O)CN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The InChIKey is YZCOEXAZBYJNGW-PVRKGOAISA-N. The full InChI is InChI=1S/C40H40N4O8/c45-33-21-35(43(23-33)39(49)51-25-29-7-3-1-4-8-29)37(47)41-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)42-38(48)36-22-34(46)24-44(36)40(50)52-26-30-9-5-2-6-10-30/h1-20,33-36,45-46H,21-26H2,(H,41,47)(H,42,48)/b12-11+/t33-,34-,35-,36-/m0/s1.

What are the key properties of benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 704.78 g/mol, XLogP of 5.28, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-4-hydroxy-2-[[4-[(E)-2-[4-[[(2S,4S)-4-hydroxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58768611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).