tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate

C30H51N3O11 — CID 90987406

About tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate

tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate (PubChem CID 90987406) has the molecular formula C30H51N3O11 and a molecular weight of 629.75 g/mol. Its IUPAC name is tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate.

Molecular Properties

• Compound Name: tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate
• PubChem CID: 90987406
• Molecular Formula: C30H51N3O11
• Molecular Weight: 629.75 g/mol
• Exact Mass: 629.35
• IUPAC Name: tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate
• SMILES: CC(C)(C)OC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O
• InChI: InChI=1S/C30H51N3O11/c1-30(2,3)43-28(38)11-7-5-4-6-10-24(34)31-16-8-18-40-20-22-42-23-21-41-19-9-17-32-25(35)12-15-29(39)44-33-26(36)13-14-27(33)37/h13-14,36-37H,4-12,15-23H2,1-3H3,(H,31,34)(H,32,35)
• InChIKey: FHWWCLQPGLCVDU-UHFFFAOYSA-N
• XLogP: 2.38
• TPSA: 183.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.75
LogP ≤ 5	2.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate?

The IUPAC name of tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate (CID 90987406) is tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate.

What is the SMILES notation for tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate?

The canonical SMILES for tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate is CC(C)(C)OC(=O)CCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)CCC(=O)On1c(O)ccc1O.

What is the InChIKey of tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate?

The InChIKey is FHWWCLQPGLCVDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H51N3O11/c1-30(2,3)43-28(38)11-7-5-4-6-10-24(34)31-16-8-18-40-20-22-42-23-21-41-19-9-17-32-25(35)12-15-29(39)44-33-26(36)13-14-27(33)37/h13-14,36-37H,4-12,15-23H2,1-3H3,(H,31,34)(H,32,35).

What are the key properties of tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate?

tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate has a molecular weight of 629.75 g/mol, XLogP of 2.38, 25 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 8-[3-[2-[2-[3-[[4-(2,5-dihydroxypyrrol-1-yl)oxy-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-8-oxooctanoate is sourced from PubChem (CID 90987406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).