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

C42H44N4O4 — CID 91187579

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

(2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91187579) has the molecular formula C42H44N4O4 and a molecular weight of 668.84 g/mol. Its IUPAC name is (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 91187579
• Molecular Formula: C42H44N4O4
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.34
• IUPAC Name: (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: CCc1ccccc1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3CC)cc2)cc1
• InChI: InChI=1S/C42H44N4O4/c1-3-31-11-5-7-13-35(31)41(49)45-27-9-15-37(45)39(47)43-33-23-19-29(20-24-33)17-18-30-21-25-34(26-22-30)44-40(48)38-16-10-28-46(38)42(50)36-14-8-6-12-32(36)4-2/h5-8,11-14,17-26,37-38H,3-4,9-10,15-16,27-28H2,1-2H3,(H,43,47)(H,44,48)/t37-,38+
• InChIKey: RLWAGRMBKRPDGO-MAZIBIHTSA-N
• XLogP: 7.47
• TPSA: 98.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
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 (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 91187579) is (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is CCc1ccccc1C(=O)N1CCC[C@@H]1C(=O)Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3CC)cc2)cc1.

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

The InChIKey is RLWAGRMBKRPDGO-MAZIBIHTSA-N. The full InChI is InChI=1S/C42H44N4O4/c1-3-31-11-5-7-13-35(31)41(49)45-27-9-15-37(45)39(47)43-33-23-19-29(20-24-33)17-18-30-21-25-34(26-22-30)44-40(48)38-16-10-28-46(38)42(50)36-14-8-6-12-32(36)4-2/h5-8,11-14,17-26,37-38H,3-4,9-10,15-16,27-28H2,1-2H3,(H,43,47)(H,44,48)/t37-,38+.

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

(2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 668.84 g/mol, XLogP of 7.47, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-(2-ethylbenzoyl)-N-[4-[2-[4-[[(2S)-1-(2-ethylbenzoyl)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91187579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).