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

C40H40N4O6 — CID 15980715

IUPACbenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H40N4O6/c45-37(35-13-7-25-43(35)39(47)49-27-31-9-3-1-4-10-31)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-38(46)36-14-8-26-44(36)40(48)50-28-32-11-5-2-6-12-32/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,45)(H,42,46)/b16-15+/t35-,36-/m0/s1
InChIKeyDROYQJHWPITQBB-VEBGFUQOSA-N
MW672.78 g/mol
LogP7.34
Rot. Bonds10

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

benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 15980715) has the molecular formula C40H40N4O6 and a molecular weight of 672.78 g/mol. Its IUPAC name is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID15980715
Molecular FormulaC40H40N4O6
Molecular Weight672.78 g/mol
Exact Mass672.29
IUPAC Namebenzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1
InChIInChI=1S/C40H40N4O6/c45-37(35-13-7-25-43(35)39(47)49-27-31-9-3-1-4-10-31)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-38(46)36-14-8-26-44(36)40(48)50-28-32-11-5-2-6-12-32/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,45)(H,42,46)/b16-15+/t35-,36-/m0/s1
InChIKeyDROYQJHWPITQBB-VEBGFUQOSA-N
XLogP7.34
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.78
LogP ≤ 57.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 15980715) is benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)OCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is DROYQJHWPITQBB-VEBGFUQOSA-N. The full InChI is InChI=1S/C40H40N4O6/c45-37(35-13-7-25-43(35)39(47)49-27-31-9-3-1-4-10-31)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-38(46)36-14-8-26-44(36)40(48)50-28-32-11-5-2-6-12-32/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,45)(H,42,46)/b16-15+/t35-,36-/m0/s1.
What are the key properties of benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate?
benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 672.78 g/mol, XLogP of 7.34, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[4-[(E)-2-[4-[[(2S)-1-phenylmethoxycarbonylpyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 15980715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).