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

C35H34N4O3 — CID 66824551

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

(2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 66824551) has the molecular formula C35H34N4O3 and a molecular weight of 558.68 g/mol. Its IUPAC name is (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 66824551
• Molecular Formula: C35H34N4O3
• Molecular Weight: 558.68 g/mol
• Exact Mass: 558.26
• IUPAC Name: (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)cc2)cc1)[C@@H]1CCCN1
• InChI: InChI=1S/C35H34N4O3/c40-33(31-10-4-22-36-31)37-27-18-14-24(15-19-27)12-13-25-16-20-28(21-17-25)38-34(41)32-11-5-23-39(32)35(42)30-9-3-7-26-6-1-2-8-29(26)30/h1-3,6-9,12-21,31-32,36H,4-5,10-11,22-23H2,(H,37,40)(H,38,41)/b13-12+/t31-,32-/m0/s1
• InChIKey: DSJPYKADDOYWPB-TVUAVVFSSA-N
• XLogP: 5.94
• TPSA: 90.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.68
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 66824551) is (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(/C=C/c2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3cccc4ccccc34)cc2)cc1)[C@@H]1CCCN1.

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

The InChIKey is DSJPYKADDOYWPB-TVUAVVFSSA-N. The full InChI is InChI=1S/C35H34N4O3/c40-33(31-10-4-22-36-31)37-27-18-14-24(15-19-27)12-13-25-16-20-28(21-17-25)38-34(41)32-11-5-23-39(32)35(42)30-9-3-7-26-6-1-2-8-29(26)30/h1-3,6-9,12-21,31-32,36H,4-5,10-11,22-23H2,(H,37,40)(H,38,41)/b13-12+/t31-,32-/m0/s1.

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

(2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 558.68 g/mol, XLogP of 5.94, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(naphthalene-1-carbonyl)-N-[4-[(E)-2-[4-[[(2S)-pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 66824551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).