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

C42H44N4O8 — CID 15979146

IUPACbenzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C42H44N4O8/c1-51-35-23-37(45(25-35)41(49)53-27-31-9-5-3-6-10-31)39(47)43-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)44-40(48)38-24-36(52-2)26-46(38)42(50)54-28-32-11-7-4-8-12-32/h3-22,35-38H,23-28H2,1-2H3,(H,43,47)(H,44,48)/b14-13+/t35-,36-,37+,38+/m1/s1
InChIKeyAGTKAMBVIXFBCO-VZFAFELYSA-N
MW732.83 g/mol
LogP6.59
Rot. Bonds12

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

benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15979146) has the molecular formula C42H44N4O8 and a molecular weight of 732.83 g/mol. Its IUPAC name is benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID15979146
Molecular FormulaC42H44N4O8
Molecular Weight732.83 g/mol
Exact Mass732.32
IUPAC Namebenzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCO[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C42H44N4O8/c1-51-35-23-37(45(25-35)41(49)53-27-31-9-5-3-6-10-31)39(47)43-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)44-40(48)38-24-36(52-2)26-46(38)42(50)54-28-32-11-7-4-8-12-32/h3-22,35-38H,23-28H2,1-2H3,(H,43,47)(H,44,48)/b14-13+/t35-,36-,37+,38+/m1/s1
InChIKeyAGTKAMBVIXFBCO-VZFAFELYSA-N
XLogP6.59
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.83
LogP ≤ 56.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

Benzyl 2-[(2,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 563102
(2S)-1-[(R)-hydroxy(phenyl)methyl]-N-[4-[(E)-2-[4-[[(2S)-1-[(R)-hydroxy(phenyl)methyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
CID 73345967
(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
Benzyl 2-[(3,4-dimethylanilino)carbonyl]-4-hydroxy-1-pyrrolidinecarboxylate
CID 3581221
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpiperidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]piperidine-1-carboxylate
CID 15978897
benzyl (4S)-4-[[4-[(E)-2-[4-[[(4S)-3-phenylmethoxycarbonyl-1,3-oxazolidine-4-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]-1,3-oxazolidine-3-carboxylate
CID 15979021
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-methoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-methoxy-pyrrolidine-1-carboxylate
CID 15979144
benzyl (2S,4R)-2-[[4-[(E)-2-[4-[[(2S,4R)-1-benzyloxycarbonyl-4-ethoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-ethoxy-pyrrolidine-1-carboxylate
CID 15979145
benzyl (2S,4S)-2-[[4-[(E)-2-[4-[[(2S,4S)-1-benzyloxycarbonyl-4-ethoxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-ethoxy-pyrrolidine-1-carboxylate
CID 15979147
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-benzyloxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
CID 15980715
benzyl (2S,4R)-2-[[4-[(E)-2-[4-[[(2S,4R)-1-benzyloxycarbonyl-4-hydroxy-pyrrolidine-2-carbonyl]amino]phenyl]vinyl]phenyl]carbamoyl]-4-hydroxy-pyrrolidine-1-carboxylate
CID 15980716
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

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15979146) is benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is CO[C@@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@@H](OC)CN4C(=O)OCc4ccccc4)cc3)cc2)N(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is AGTKAMBVIXFBCO-VZFAFELYSA-N. The full InChI is InChI=1S/C42H44N4O8/c1-51-35-23-37(45(25-35)41(49)53-27-31-9-5-3-6-10-31)39(47)43-33-19-15-29(16-20-33)13-14-30-17-21-34(22-18-30)44-40(48)38-24-36(52-2)26-46(38)42(50)54-28-32-11-7-4-8-12-32/h3-22,35-38H,23-28H2,1-2H3,(H,43,47)(H,44,48)/b14-13+/t35-,36-,37+,38+/m1/s1.
What are the key properties of benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 732.83 g/mol, XLogP of 6.59, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4R)-4-methoxy-2-[[4-[(E)-2-[4-[[(2S,4R)-4-methoxy-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15979146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).