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

C56H60N8O4 — CID 58768837

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

(2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide (PubChem CID 58768837) has the molecular formula C56H60N8O4 and a molecular weight of 909.15 g/mol. Its IUPAC name is (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide
• PubChem CID: 58768837
• Molecular Formula: C56H60N8O4
• Molecular Weight: 909.15 g/mol
• Exact Mass: 908.47
• IUPAC Name: (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide
• SMILES: CN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)c4ccccc4NCc4ccccc4)cc3)cc2)N(C(=O)c2ccccc2NCc2ccccc2)C1
• InChI: InChI=1S/C56H60N8O4/c1-61(2)45-33-51(63(37-45)55(67)47-19-11-13-21-49(47)57-35-41-15-7-5-8-16-41)53(65)59-43-29-25-39(26-30-43)23-24-40-27-31-44(32-28-40)60-54(66)52-34-46(62(3)4)38-64(52)56(68)48-20-12-14-22-50(48)58-36-42-17-9-6-10-18-42/h5-32,45-46,51-52,57-58H,33-38H2,1-4H3,(H,59,65)(H,60,66)/b24-23+/t45-,46-,51-,52-/m0/s1
• InChIKey: PKDWLDBIWBHVDW-NBQGLASHSA-N
• XLogP: 8.65
• TPSA: 129.36 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.15
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide (CID 58768837) is (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide is CN(C)[C@H]1C[C@@H](C(=O)Nc2ccc(/C=C/c3ccc(NC(=O)[C@@H]4C[C@H](N(C)C)CN4C(=O)c4ccccc4NCc4ccccc4)cc3)cc2)N(C(=O)c2ccccc2NCc2ccccc2)C1.

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

The InChIKey is PKDWLDBIWBHVDW-NBQGLASHSA-N. The full InChI is InChI=1S/C56H60N8O4/c1-61(2)45-33-51(63(37-45)55(67)47-19-11-13-21-49(47)57-35-41-15-7-5-8-16-41)53(65)59-43-29-25-39(26-30-43)23-24-40-27-31-44(32-28-40)60-54(66)52-34-46(62(3)4)38-64(52)56(68)48-20-12-14-22-50(48)58-36-42-17-9-6-10-18-42/h5-32,45-46,51-52,57-58H,33-38H2,1-4H3,(H,59,65)(H,60,66)/b24-23+/t45-,46-,51-,52-/m0/s1.

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

(2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide has a molecular weight of 909.15 g/mol, XLogP of 8.65, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S)-1-[2-(benzylamino)benzoyl]-N-[4-[(E)-2-[4-[[(2S,4S)-1-[2-(benzylamino)benzoyl]-4-(dimethylamino)pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]-4-(dimethylamino)pyrrolidine-2-carboxamide is sourced from PubChem (CID 58768837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).