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

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

(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 53326825) has the molecular formula C40H40N4O4 and a molecular weight of 640.78 g/mol. Its IUPAC name is (2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name	(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
PubChem CID	53326825
Molecular Formula	C40H40N4O4
Molecular Weight	640.78 g/mol
Exact Mass	640.30
IUPAC Name	(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
SMILES	O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@H]1CCCN1C(=O)Cc1ccccc1
InChI	InChI=1S/C40H40N4O4/c45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48)/b16-15+/t35-,36-/m1/s1
InChIKey	DDEBRCWQIKSIRE-XHNBITKXSA-N
XLogP	6.20
TPSA	98.82 Å²
H-Bond Donors	2
H-Bond Acceptors	4
Rotatable Bonds	10
Heavy Atoms	48
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.78
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of (2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 53326825) is (2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@H]3CCCN3C(=O)Cc3ccccc3)cc2)cc1)[C@H]1CCCN1C(=O)Cc1ccccc1.

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

The InChIKey is DDEBRCWQIKSIRE-XHNBITKXSA-N. The full InChI is InChI=1S/C40H40N4O4/c45-37(27-31-9-3-1-4-10-31)43-25-7-13-35(43)39(47)41-33-21-17-29(18-22-33)15-16-30-19-23-34(24-20-30)42-40(48)36-14-8-26-44(36)38(46)28-32-11-5-2-6-12-32/h1-6,9-12,15-24,35-36H,7-8,13-14,25-28H2,(H,41,47)(H,42,48)/b16-15+/t35-,36-/m1/s1.

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

(2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 640.78 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2-phenylacetyl)-N-[4-[(E)-2-[4-[[(2R)-1-(2-phenylacetyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 53326825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).