(2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

C40H38Cl2N4O6 — CID 91445322

About (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide

(2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (PubChem CID 91445322) has the molecular formula C40H38Cl2N4O6 and a molecular weight of 741.67 g/mol. Its IUPAC name is (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• PubChem CID: 91445322
• Molecular Formula: C40H38Cl2N4O6
• Molecular Weight: 741.67 g/mol
• Exact Mass: 740.22
• IUPAC Name: (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide
• SMILES: O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)COc3cccc(Cl)c3)cc2)cc1)[C@@H]1CCCN1C(=O)COc1cccc(Cl)c1
• InChI: InChI=1S/C40H38Cl2N4O6/c41-29-5-1-7-33(23-29)51-25-37(47)45-21-3-9-35(45)39(49)43-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)44-40(50)36-10-4-22-46(36)38(48)26-52-34-8-2-6-30(42)24-34/h1-2,5-8,11-20,23-24,35-36H,3-4,9-10,21-22,25-26H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1
• InChIKey: GBYAMLGLPHAFQC-ZPGRZCPFSA-N
• XLogP: 7.18
• TPSA: 117.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	741.67
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	2
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-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide (CID 91445322) is (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is O=C(Nc1ccc(C=Cc2ccc(NC(=O)[C@@H]3CCCN3C(=O)COc3cccc(Cl)c3)cc2)cc1)[C@@H]1CCCN1C(=O)COc1cccc(Cl)c1.

What is the InChIKey of (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

The InChIKey is GBYAMLGLPHAFQC-ZPGRZCPFSA-N. The full InChI is InChI=1S/C40H38Cl2N4O6/c41-29-5-1-7-33(23-29)51-25-37(47)45-21-3-9-35(45)39(49)43-31-17-13-27(14-18-31)11-12-28-15-19-32(20-16-28)44-40(50)36-10-4-22-46(36)38(48)26-52-34-8-2-6-30(42)24-34/h1-2,5-8,11-20,23-24,35-36H,3-4,9-10,21-22,25-26H2,(H,43,49)(H,44,50)/t35-,36-/m0/s1.

What are the key properties of (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide?

(2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide has a molecular weight of 741.67 g/mol, XLogP of 7.18, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[2-(3-chlorophenoxy)acetyl]-N-[4-[2-[4-[[(2S)-1-[2-(3-chlorophenoxy)acetyl]pyrrolidine-2-carbonyl]amino]phenyl]ethenyl]phenyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 91445322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).