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

C48H56N4O8 — CID 71452932

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

benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 71452932) has the molecular formula C48H56N4O8 and a molecular weight of 817.00 g/mol. Its IUPAC name is benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• PubChem CID: 71452932
• Molecular Formula: C48H56N4O8
• Molecular Weight: 817.00 g/mol
• Exact Mass: 816.41
• IUPAC Name: benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
• SMILES: CC(C)(C)O[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](OC(C)(C)C)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
• InChI: InChI=1S/C48H56N4O8/c1-47(2,3)59-39-27-41(51(29-39)45(55)57-31-35-13-9-7-10-14-35)43(53)49-37-23-19-33(20-24-37)17-18-34-21-25-38(26-22-34)50-44(54)42-28-40(60-48(4,5)6)30-52(42)46(56)58-32-36-15-11-8-12-16-36/h7-26,39-42H,27-32H2,1-6H3,(H,49,53)(H,50,54)/b18-17+/t39-,40-,41-,42-/m0/s1
• InChIKey: JWGORPQRJPHAMP-QAURVNMYSA-N
• XLogP: 8.92
• TPSA: 135.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.00
LogP ≤ 5	8.92
H-Bond Donors ≤ 5	2
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-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?

The IUPAC name of benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 71452932) is benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

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

The canonical SMILES for benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CC(C)(C)O[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](OC(C)(C)C)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1.

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

The InChIKey is JWGORPQRJPHAMP-QAURVNMYSA-N. The full InChI is InChI=1S/C48H56N4O8/c1-47(2,3)59-39-27-41(51(29-39)45(55)57-31-35-13-9-7-10-14-35)43(53)49-37-23-19-33(20-24-37)17-18-34-21-25-38(26-22-34)50-44(54)42-28-40(60-48(4,5)6)30-52(42)46(56)58-32-36-15-11-8-12-16-36/h7-26,39-42H,27-32H2,1-6H3,(H,49,53)(H,50,54)/b18-17+/t39-,40-,41-,42-/m0/s1.

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

benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 817.00 g/mol, XLogP of 8.92, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S,4S)-4-[(2-methylpropan-2-yl)oxy]-2-[[4-[(E)-2-[4-[[(2S,4S)-4-[(2-methylpropan-2-yl)oxy]-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71452932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).