N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide

C37H65N5O8 — CID 142314224

About N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide

N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide (PubChem CID 142314224) has the molecular formula C37H65N5O8 and a molecular weight of 707.95 g/mol. Its IUPAC name is N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide.

Molecular Properties

• Compound Name: N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide
• PubChem CID: 142314224
• Molecular Formula: C37H65N5O8
• Molecular Weight: 707.95 g/mol
• Exact Mass: 707.48
• IUPAC Name: N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide
• SMILES: CCCCCCCCCCCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O
• InChI: InChI=1S/C37H65N5O8/c1-6-7-8-9-10-11-12-13-14-18-31(44)41-29(35(38)48)17-15-16-24-39-32(45)28-50-37(4,5)23-27-49-36(2,3)22-25-40-30(43)21-26-42-33(46)19-20-34(42)47/h19-20,29H,6-18,21-28H2,1-5H3,(H2,38,48)(H,39,45)(H,40,43)(H,41,44)
• InChIKey: XWZUYEJWYFBLPK-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 186.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 30
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	707.95
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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 N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide?

The IUPAC name of N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide (CID 142314224) is N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide.

What is the SMILES notation for N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide?

The canonical SMILES for N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide is CCCCCCCCCCCC(=O)NC(CCCCNC(=O)COC(C)(C)CCOC(C)(C)CCNC(=O)CCN1C(=O)C=CC1=O)C(N)=O.

What is the InChIKey of N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide?

The InChIKey is XWZUYEJWYFBLPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H65N5O8/c1-6-7-8-9-10-11-12-13-14-18-31(44)41-29(35(38)48)17-15-16-24-39-32(45)28-50-37(4,5)23-27-49-36(2,3)22-25-40-30(43)21-26-42-33(46)19-20-34(42)47/h19-20,29H,6-18,21-28H2,1-5H3,(H2,38,48)(H,39,45)(H,40,43)(H,41,44).

What are the key properties of N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide?

N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide has a molecular weight of 707.95 g/mol, XLogP of 3.97, 30 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-amino-6-[[2-[4-[4-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]-2-methylbutan-2-yl]oxy-2-methylbutan-2-yl]oxyacetyl]amino]-1-oxohexan-2-yl]dodecanamide is sourced from PubChem (CID 142314224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).