(3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione

C56H107N5O4 — CID 3085290

About (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione

(3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione (PubChem CID 3085290) has the molecular formula C56H107N5O4 and a molecular weight of 914.50 g/mol. Its IUPAC name is (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
• PubChem CID: 3085290
• Molecular Formula: C56H107N5O4
• Molecular Weight: 914.50 g/mol
• Exact Mass: 913.83
• IUPAC Name: (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione
• SMILES: CCCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCNCCNCCNCCN2C(=O)C[C@H](CCCCCCCCCCCCCCCCCCCC)C2=O)C1=O
• InChI: InChI=1S/C56H107N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-49-53(62)60(55(51)64)47-45-58-43-41-57-42-44-59-46-48-61-54(63)50-52(56(61)65)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,57-59H,3-50H2,1-2H3/t51-,52+
• InChIKey: CRDDSCJVQRMILY-NZUCHVTOSA-N
• XLogP: 13.37
• TPSA: 110.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 50
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	914.50
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?

The IUPAC name of (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione (CID 3085290) is (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione.

What is the SMILES notation for (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?

The canonical SMILES for (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione is CCCCCCCCCCCCCCCCCCCC[C@@H]1CC(=O)N(CCNCCNCCNCCN2C(=O)C[C@H](CCCCCCCCCCCCCCCCCCCC)C2=O)C1=O.

What is the InChIKey of (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?

The InChIKey is CRDDSCJVQRMILY-NZUCHVTOSA-N. The full InChI is InChI=1S/C56H107N5O4/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-37-39-51-49-53(62)60(55(51)64)47-45-58-43-41-57-42-44-59-46-48-61-54(63)50-52(56(61)65)40-38-36-34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h51-52,57-59H,3-50H2,1-2H3/t51-,52+.

What are the key properties of (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione?

(3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione has a molecular weight of 914.50 g/mol, XLogP of 13.37, 50 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-icosyl-1-[2-[2-[2-[2-[(3S)-3-icosyl-2,5-dioxopyrrolidin-1-yl]ethylamino]ethylamino]ethylamino]ethyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 3085290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).