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

C40H42N6O4 — CID 58768796

IUPAC(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCc1ccnc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(CC)ccn4)cc3)cc2)c1
InChIInChI=1S/C40H42N6O4/c1-3-27-19-21-41-33(25-27)39(49)45-23-5-7-35(45)37(47)43-31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)44-38(48)36-8-6-24-46(36)40(50)34-26-28(4-2)20-22-42-34/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/b10-9+/t35-,36-/m0/s1
InChIKeyJVHOBTVHLAFYSC-AMCWVHGFSA-N
MW670.81 g/mol
LogP6.26
Rot. Bonds10

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

(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 58768796) has the molecular formula C40H42N6O4 and a molecular weight of 670.81 g/mol. Its IUPAC name is (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID58768796
Molecular FormulaC40H42N6O4
Molecular Weight670.81 g/mol
Exact Mass670.33
IUPAC Name(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESCCc1ccnc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(CC)ccn4)cc3)cc2)c1
InChIInChI=1S/C40H42N6O4/c1-3-27-19-21-41-33(25-27)39(49)45-23-5-7-35(45)37(47)43-31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)44-38(48)36-8-6-24-46(36)40(50)34-26-28(4-2)20-22-42-34/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/b10-9+/t35-,36-/m0/s1
InChIKeyJVHOBTVHLAFYSC-AMCWVHGFSA-N
XLogP6.26
TPSA124.60 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 58768796) is (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CCc1ccnc(C(=O)N2CCC[C@H]2C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4CCCN4C(=O)c4cc(CC)ccn4)cc3)cc2)c1.
What is the InChIKey of (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is JVHOBTVHLAFYSC-AMCWVHGFSA-N. The full InChI is InChI=1S/C40H42N6O4/c1-3-27-19-21-41-33(25-27)39(49)45-23-5-7-35(45)37(47)43-31-15-11-29(12-16-31)9-10-30-13-17-32(18-14-30)44-38(48)36-8-6-24-46(36)40(50)34-26-28(4-2)20-22-42-34/h9-22,25-26,35-36H,3-8,23-24H2,1-2H3,(H,43,47)(H,44,48)/b10-9+/t35-,36-/m0/s1.
What are the key properties of (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 670.81 g/mol, XLogP of 6.26, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-ethylpyridine-2-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-1-(4-ethylpyridine-2-carbonyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).