(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C48H42N6O4 — CID 58768908

IUPAC(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ncccc3-c3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ncccc1-c1ccccc1
InChIInChI=1S/C48H42N6O4/c55-45(41-17-9-31-53(41)47(57)43-39(15-7-29-49-43)35-11-3-1-4-12-35)51-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)52-46(56)42-18-10-32-54(42)48(58)44-40(16-8-30-50-44)36-13-5-2-6-14-36/h1-8,11-16,19-30,41-42H,9-10,17-18,31-32H2,(H,51,55)(H,52,56)/b20-19+/t41-,42-/m0/s1
InChIKeySXZIIQDZNBJCHL-UOZQHMESSA-N
MW766.90 g/mol
LogP8.47
Rot. Bonds10

About (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768908) has the molecular formula C48H42N6O4 and a molecular weight of 766.90 g/mol. Its IUPAC name is (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768908
Molecular FormulaC48H42N6O4
Molecular Weight766.90 g/mol
Exact Mass766.33
IUPAC Name(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ncccc3-c3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ncccc1-c1ccccc1
InChIInChI=1S/C48H42N6O4/c55-45(41-17-9-31-53(41)47(57)43-39(15-7-29-49-43)35-11-3-1-4-12-35)51-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)52-46(56)42-18-10-32-54(42)48(58)44-40(16-8-30-50-44)36-13-5-2-6-14-36/h1-8,11-16,19-30,41-42H,9-10,17-18,31-32H2,(H,51,55)(H,52,56)/b20-19+/t41-,42-/m0/s1
InChIKeySXZIIQDZNBJCHL-UOZQHMESSA-N
XLogP8.47
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.90
LogP ≤ 58.47
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 (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768908) is (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ncccc3-c3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ncccc1-c1ccccc1.
What is the InChIKey of (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is SXZIIQDZNBJCHL-UOZQHMESSA-N. The full InChI is InChI=1S/C48H42N6O4/c55-45(41-17-9-31-53(41)47(57)43-39(15-7-29-49-43)35-11-3-1-4-12-35)51-37-25-21-33(22-26-37)19-20-34-23-27-38(28-24-34)52-46(56)42-18-10-32-54(42)48(58)44-40(16-8-30-50-44)36-13-5-2-6-14-36/h1-8,11-16,19-30,41-42H,9-10,17-18,31-32H2,(H,51,55)(H,52,56)/b20-19+/t41-,42-/m0/s1.
What are the key properties of (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 766.90 g/mol, XLogP of 8.47, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(3-phenylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(3-phenylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).