3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide

C26H33N7O7 — CID 169450687

About 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide (PubChem CID 169450687) has the molecular formula C26H33N7O7 and a molecular weight of 555.59 g/mol. Its IUPAC name is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 169450687
• Molecular Formula: C26H33N7O7
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.24
• IUPAC Name: 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide
• SMILES: Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)nn1
• InChI: InChI=1S/C26H33N7O7/c1-19-29-31-26(32-30-19)21-4-2-20(3-5-21)18-28-23(35)9-12-38-14-16-40-17-15-39-13-10-27-22(34)8-11-33-24(36)6-7-25(33)37/h2-7H,8-18H2,1H3,(H,27,34)(H,28,35)
• InChIKey: GOTZKYCVLRMFON-UHFFFAOYSA-N
• XLogP: -0.27
• TPSA: 174.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	-0.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide (CID 169450687) is 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide is Cc1nnc(-c2ccc(CNC(=O)CCOCCOCCOCCNC(=O)CCN3C(=O)C=CC3=O)cc2)nn1.

What is the InChIKey of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide?

The InChIKey is GOTZKYCVLRMFON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7O7/c1-19-29-31-26(32-30-19)21-4-2-20(3-5-21)18-28-23(35)9-12-38-14-16-40-17-15-39-13-10-27-22(34)8-11-33-24(36)6-7-25(33)37/h2-7H,8-18H2,1H3,(H,27,34)(H,28,35).

What are the key properties of 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide?

3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide has a molecular weight of 555.59 g/mol, XLogP of -0.27, 18 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,5-dioxopyrrol-1-yl)-N-[2-[2-[2-[3-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methylamino]-3-oxopropoxy]ethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 169450687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).