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

C38H38N6O4 — CID 15979872

IUPAC(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccncc1
InChIInChI=1S/C38H38N6O4/c45-35(25-29-15-19-39-20-16-29)43-23-1-3-33(43)37(47)41-31-11-7-27(8-12-31)5-6-28-9-13-32(14-10-28)42-38(48)34-4-2-24-44(34)36(46)26-30-17-21-40-22-18-30/h5-22,33-34H,1-4,23-26H2,(H,41,47)(H,42,48)/b6-5+/t33-,34-/m0/s1
InChIKeyODHWMKJXRXBPRZ-URLNOUCSSA-N
MW642.76 g/mol
LogP4.99
Rot. Bonds10

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

(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 15979872) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID15979872
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC Name(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccncc1
InChIInChI=1S/C38H38N6O4/c45-35(25-29-15-19-39-20-16-29)43-23-1-3-33(43)37(47)41-31-11-7-27(8-12-31)5-6-28-9-13-32(14-10-28)42-38(48)34-4-2-24-44(34)36(46)26-30-17-21-40-22-18-30/h5-22,33-34H,1-4,23-26H2,(H,41,47)(H,42,48)/b6-5+/t33-,34-/m0/s1
InChIKeyODHWMKJXRXBPRZ-URLNOUCSSA-N
XLogP4.99
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.76
LogP ≤ 54.99
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-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 15979872) is (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1ccncc1.
What is the InChIKey of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is ODHWMKJXRXBPRZ-URLNOUCSSA-N. The full InChI is InChI=1S/C38H38N6O4/c45-35(25-29-15-19-39-20-16-29)43-23-1-3-33(43)37(47)41-31-11-7-27(8-12-31)5-6-28-9-13-32(14-10-28)42-38(48)34-4-2-24-44(34)36(46)26-30-17-21-40-22-18-30/h5-22,33-34H,1-4,23-26H2,(H,41,47)(H,42,48)/b6-5+/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 642.76 g/mol, XLogP of 4.99, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15979872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).