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

C38H38N6O4 — CID 71460133

IUPAC(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccnc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C38H38N6O4/c45-35(23-29-5-1-19-39-25-29)43-21-3-7-33(43)37(47)41-31-15-11-27(12-16-31)9-10-28-13-17-32(18-14-28)42-38(48)34-8-4-22-44(34)36(46)24-30-6-2-20-40-26-30/h1-2,5-6,9-20,25-26,33-34H,3-4,7-8,21-24H2,(H,41,47)(H,42,48)/b10-9+/t33-,34-/m0/s1
InChIKeyWWDFDHKADGREFB-JLWGYVHMSA-N
MW642.76 g/mol
LogP4.99
Rot. Bonds10

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

(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 71460133) has the molecular formula C38H38N6O4 and a molecular weight of 642.76 g/mol. Its IUPAC name is (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID71460133
Molecular FormulaC38H38N6O4
Molecular Weight642.76 g/mol
Exact Mass642.30
IUPAC Name(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILESO=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccnc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1
InChIInChI=1S/C38H38N6O4/c45-35(23-29-5-1-19-39-25-29)43-21-3-7-33(43)37(47)41-31-15-11-27(12-16-31)9-10-28-13-17-32(18-14-28)42-38(48)34-8-4-22-44(34)36(46)24-30-6-2-20-40-26-30/h1-2,5-6,9-20,25-26,33-34H,3-4,7-8,21-24H2,(H,41,47)(H,42,48)/b10-9+/t33-,34-/m0/s1
InChIKeyWWDFDHKADGREFB-JLWGYVHMSA-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-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 71460133) is (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)Cc3cccnc3)cc2)cc1)[C@@H]1CCCN1C(=O)Cc1cccnc1.
What is the InChIKey of (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
The InChIKey is WWDFDHKADGREFB-JLWGYVHMSA-N. The full InChI is InChI=1S/C38H38N6O4/c45-35(23-29-5-1-19-39-25-29)43-21-3-7-33(43)37(47)41-31-15-11-27(12-16-31)9-10-28-13-17-32(18-14-28)42-38(48)34-8-4-22-44(34)36(46)24-30-6-2-20-40-26-30/h1-2,5-6,9-20,25-26,33-34H,3-4,7-8,21-24H2,(H,41,47)(H,42,48)/b10-9+/t33-,34-/m0/s1.
What are the key properties of (2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?
(2S)-1-(2-pyridin-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-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-3-ylacetyl)-N-[4-[(E)-2-[4-[[(2S)-1-(2-pyridin-3-ylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 71460133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).