(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate

C29H43F2N3O7 — CID 123912331

About (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate

(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate (PubChem CID 123912331) has the molecular formula C29H43F2N3O7 and a molecular weight of 583.67 g/mol. Its IUPAC name is (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate.

Molecular Properties

• Compound Name: (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate
• PubChem CID: 123912331
• Molecular Formula: C29H43F2N3O7
• Molecular Weight: 583.67 g/mol
• Exact Mass: 583.31
• IUPAC Name: (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate
• SMILES: CCC(C)(CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)NC(=O)CC1CCCCC#CC1(F)F
• InChI: InChI=1S/C29H43F2N3O7/c1-5-28(4,33-23(36)20-21-10-8-6-7-9-15-29(21,30)31)17-19-40-27(2,3)16-18-32-22(35)11-14-26(39)41-34-24(37)12-13-25(34)38/h12-13,21,37-38H,5-8,10-11,14,16-20H2,1-4H3,(H,32,35)(H,33,36)
• InChIKey: AKYSEBKFNIXATO-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 139.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.67
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate?

The IUPAC name of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate (CID 123912331) is (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate.

What is the SMILES notation for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate?

The canonical SMILES for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate is CCC(C)(CCOC(C)(C)CCNC(=O)CCC(=O)On1c(O)ccc1O)NC(=O)CC1CCCCC#CC1(F)F.

What is the InChIKey of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate?

The InChIKey is AKYSEBKFNIXATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43F2N3O7/c1-5-28(4,33-23(36)20-21-10-8-6-7-9-15-29(21,30)31)17-19-40-27(2,3)16-18-32-22(35)11-14-26(39)41-34-24(37)12-13-25(34)38/h12-13,21,37-38H,5-8,10-11,14,16-20H2,1-4H3,(H,32,35)(H,33,36).

What are the key properties of (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate?

(2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate has a molecular weight of 583.67 g/mol, XLogP of 3.83, 15 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,5-dihydroxypyrrol-1-yl) 4-[[3-[3-[[2-(2,2-difluorocyclooct-3-yn-1-yl)acetyl]amino]-3-methylpentoxy]-3-methylbutyl]amino]-4-oxobutanoate is sourced from PubChem (CID 123912331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).