(2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate

C31H43N7O10S2 — CID 178189834

About (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate (PubChem CID 178189834) has the molecular formula C31H43N7O10S2 and a molecular weight of 737.86 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate.

Molecular Properties

• Compound Name: (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate
• PubChem CID: 178189834
• Molecular Formula: C31H43N7O10S2
• Molecular Weight: 737.86 g/mol
• Exact Mass: 737.25
• IUPAC Name: (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate
• SMILES: Cc1nnc(-c2ccc(N(C)C(=O)CCOCCOCCOCCOCCNC(=O)CCSSCCC(=O)ON3C(=O)CCC3=O)cc2)nn1
• InChI: InChI=1S/C31H43N7O10S2/c1-23-33-35-31(36-34-23)24-3-5-25(6-4-24)37(2)27(40)9-13-44-15-17-46-19-20-47-18-16-45-14-12-32-26(39)10-21-49-50-22-11-30(43)48-38-28(41)7-8-29(38)42/h3-6H,7-22H2,1-2H3,(H,32,39)
• InChIKey: AZKDEBNZASMSOS-UHFFFAOYSA-N
• XLogP: 1.55
• TPSA: 201.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 25
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.86
LogP ≤ 5	1.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate?

The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate (CID 178189834) is (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate.

What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate?

The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate is Cc1nnc(-c2ccc(N(C)C(=O)CCOCCOCCOCCOCCNC(=O)CCSSCCC(=O)ON3C(=O)CCC3=O)cc2)nn1.

What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate?

The InChIKey is AZKDEBNZASMSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N7O10S2/c1-23-33-35-31(36-34-23)24-3-5-25(6-4-24)37(2)27(40)9-13-44-15-17-46-19-20-47-18-16-45-14-12-32-26(39)10-21-49-50-22-11-30(43)48-38-28(41)7-8-29(38)42/h3-6H,7-22H2,1-2H3,(H,32,39).

What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate?

(2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate has a molecular weight of 737.86 g/mol, XLogP of 1.55, 25 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dioxopyrrolidin-1-yl) 3-[[3-[2-[2-[2-[2-[3-[N-methyl-4-(6-methyl-1,2,4,5-tetrazin-3-yl)anilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropyl]disulfanyl]propanoate is sourced from PubChem (CID 178189834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).