(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate

C26H34F3N3O8 — CID 123852787

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate (PubChem CID 123852787) has the molecular formula C26H34F3N3O8 and a molecular weight of 573.57 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate
• PubChem CID: 123852787
• Molecular Formula: C26H34F3N3O8
• Molecular Weight: 573.57 g/mol
• Exact Mass: 573.23
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate
• SMILES: CC(C)(CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)NC(=O)C1=C(C(F)(F)F)C2C=CC1O2
• InChI: InChI=1S/C26H34F3N3O8/c1-24(2,31-23(37)21-15-5-6-16(39-15)22(21)26(27,28)29)12-14-38-25(3,4)11-13-30-17(33)7-10-20(36)40-32-18(34)8-9-19(32)35/h5-6,8-9,15-16,34-35H,7,10-14H2,1-4H3,(H,30,33)(H,31,37)
• InChIKey: NWSSLGWDFTUWPK-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 148.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.57
LogP ≤ 5	2.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate (CID 123852787) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate is CC(C)(CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)NC(=O)C1=C(C(F)(F)F)C2C=CC1O2.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate?

The InChIKey is NWSSLGWDFTUWPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N3O8/c1-24(2,31-23(37)21-15-5-6-16(39-15)22(21)26(27,28)29)12-14-38-25(3,4)11-13-30-17(33)7-10-20(36)40-32-18(34)8-9-19(32)35/h5-6,8-9,15-16,34-35H,7,10-14H2,1-4H3,(H,30,33)(H,31,37).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate has a molecular weight of 573.57 g/mol, XLogP of 2.42, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3-methyl-3-[3-methyl-3-[[3-(trifluoromethyl)-7-oxabicyclo[2.2.1]hepta-2,5-diene-2-carbonyl]amino]butoxy]butyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123852787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).