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

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

(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90824752) has the molecular formula C40H40N4O6 and a molecular weight of 672.78 g/mol. Its IUPAC name is (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	90824752
Molecular Formula	C40H40N4O6
Molecular Weight	672.78 g/mol
Exact Mass	672.29
IUPAC Name	(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)COc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)COc1ccccc1
InChI	InChI=1S/C40H40N4O6/c45-37(27-49-33-9-3-1-4-10-33)43-25-7-13-35(43)39(47)41-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-50-34-11-5-2-6-12-34/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48)/t35-,36-/m0/s1
InChIKey	OUBAPOFESFTIIY-ZPGRZCPFSA-N
XLogP	5.87
TPSA	117.28 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	12
Heavy Atoms	50
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 90824752) is (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)COc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)COc1ccccc1.

What is the InChIKey of (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is OUBAPOFESFTIIY-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H40N4O6/c45-37(27-49-33-9-3-1-4-10-33)43-25-7-13-35(43)39(47)41-31-21-17-29(18-22-31)15-16-30-19-23-32(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-50-34-11-5-2-6-12-34/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48)/t35-,36-/m0/s1.

What are the key properties of (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 672.78 g/mol, XLogP of 5.87, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-phenoxyacetyl)-N-[4-[2-[4-[[(2S)-1-(2-phenoxyacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90824752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).