N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

C20H29BrN4O6S — CID 86668288

About N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide

N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (PubChem CID 86668288) has the molecular formula C20H29BrN4O6S and a molecular weight of 533.45 g/mol. Its IUPAC name is N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

Molecular Properties

• Compound Name: N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• PubChem CID: 86668288
• Molecular Formula: C20H29BrN4O6S
• Molecular Weight: 533.45 g/mol
• Exact Mass: 532.10
• IUPAC Name: N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide
• SMILES: O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCN1C(=O)C=C(Br)C1=O
• InChI: InChI=1S/C20H29BrN4O6S/c21-13-11-17(27)25(19(13)28)6-8-31-10-9-30-7-5-22-16(26)4-2-1-3-15-18-14(12-32-15)23-20(29)24-18/h11,14-15,18H,1-10,12H2,(H,22,26)(H2,23,24,29)
• InChIKey: MTTOPEXTIJUGOO-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.45
LogP ≤ 5	0.51
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': 'biotin_analogue', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The IUPAC name of N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide (CID 86668288) is N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide.

What is the SMILES notation for N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The canonical SMILES for N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is O=C(CCCCC1SCC2NC(=O)NC21)NCCOCCOCCN1C(=O)C=C(Br)C1=O.

What is the InChIKey of N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

The InChIKey is MTTOPEXTIJUGOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29BrN4O6S/c21-13-11-17(27)25(19(13)28)6-8-31-10-9-30-7-5-22-16(26)4-2-1-3-15-18-14(12-32-15)23-20(29)24-18/h11,14-15,18H,1-10,12H2,(H,22,26)(H2,23,24,29).

What are the key properties of N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide?

N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide has a molecular weight of 533.45 g/mol, XLogP of 0.51, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[2-(3-bromo-2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethyl]-5-(2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl)pentanamide is sourced from PubChem (CID 86668288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).