(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide

C38H34N6O4 — CID 90795017

IUPAC(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3C=CCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1C=CCN1C(=O)Cc1ccncc1
InChIInChI=1S/C38H34N6O4/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/h1-22,33-34H,23-26H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyLHICPOXPPKANLG-HEVIKAOCSA-N
MW638.73 g/mol
LogP4.54
Rot. Bonds10

About (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide

(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide (PubChem CID 90795017) has the molecular formula C38H34N6O4 and a molecular weight of 638.73 g/mol. Its IUPAC name is (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide
PubChem CID90795017
Molecular FormulaC38H34N6O4
Molecular Weight638.73 g/mol
Exact Mass638.26
IUPAC Name(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide
SMILESO=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3C=CCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1C=CCN1C(=O)Cc1ccncc1
InChIInChI=1S/C38H34N6O4/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/h1-22,33-34H,23-26H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1
InChIKeyLHICPOXPPKANLG-HEVIKAOCSA-N
XLogP4.54
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.73
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide?
The IUPAC name of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide (CID 90795017) is (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide?
The canonical SMILES for (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3C=CCN3C(=O)Cc3ccncc3)cc2)cc1)[C@@H]1C=CCN1C(=O)Cc1ccncc1.
What is the InChIKey of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide?
The InChIKey is LHICPOXPPKANLG-HEVIKAOCSA-N. The full InChI is InChI=1S/C38H34N6O4/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/h1-22,33-34H,23-26H2,(H,41,47)(H,42,48)/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide?
(2S)-1-(2-pyridin-4-ylacetyl)-N-[4-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide has a molecular weight of 638.73 g/mol, XLogP of 4.54, 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-[2-[4-[[(2S)-1-(2-pyridin-4-ylacetyl)-2,5-dihydropyrrole-2-carbonyl]amino]phenyl]ethenyl]phenyl]-2,5-dihydropyrrole-2-carboxamide is sourced from PubChem (CID 90795017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).