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

C52H50N6O4 — CID 90689008

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

(2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 90689008) has the molecular formula C52H50N6O4 and a molecular weight of 823.01 g/mol. Its IUPAC name is (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 90689008
• Molecular Formula: C52H50N6O4
• Molecular Weight: 823.01 g/mol
• Exact Mass: 822.39
• IUPAC Name: (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3NCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1NCc1ccccc1
• InChI: InChI=1S/C52H50N6O4/c59-49(47-21-11-33-57(47)51(61)43-17-7-9-19-45(43)53-35-39-13-3-1-4-14-39)55-41-29-25-37(26-30-41)23-24-38-27-31-42(32-28-38)56-50(60)48-22-12-34-58(48)52(62)44-18-8-10-20-46(44)54-36-40-15-5-2-6-16-40/h1-10,13-20,23-32,47-48,53-54H,11-12,21-22,33-36H2,(H,55,59)(H,56,60)/t47-,48-/m0/s1
• InChIKey: VRWFKPKWVIBHGH-CRKOEVGVSA-N
• XLogP: 9.57
• TPSA: 122.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	823.01
LogP ≤ 5	9.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 90689008) is (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)c3ccccc3NCc3ccccc3)cc2)cc1)[C@@H]1CCCN1C(=O)c1ccccc1NCc1ccccc1.

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

The InChIKey is VRWFKPKWVIBHGH-CRKOEVGVSA-N. The full InChI is InChI=1S/C52H50N6O4/c59-49(47-21-11-33-57(47)51(61)43-17-7-9-19-45(43)53-35-39-13-3-1-4-14-39)55-41-29-25-37(26-30-41)23-24-38-27-31-42(32-28-38)56-50(60)48-22-12-34-58(48)52(62)44-18-8-10-20-46(44)54-36-40-15-5-2-6-16-40/h1-10,13-20,23-32,47-48,53-54H,11-12,21-22,33-36H2,(H,55,59)(H,56,60)/t47-,48-/m0/s1.

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

(2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 823.01 g/mol, XLogP of 9.57, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(benzylamino)benzoyl]-N-[4-[2-[4-[[(2S)-1-[2-(benzylamino)benzoyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 90689008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).