3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide

C50H81N7O14 — CID 170012805

About 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide

3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide (PubChem CID 170012805) has the molecular formula C50H81N7O14 and a molecular weight of 1004.23 g/mol. Its IUPAC name is 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide
• PubChem CID: 170012805
• Molecular Formula: C50H81N7O14
• Molecular Weight: 1004.23 g/mol
• Exact Mass: 1003.58
• IUPAC Name: 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide
• SMILES: CC(C)(CNC(=O)CC(C)(C)COC(C)(C)CNC(=O)c1cc(OCCNC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)cc(C(=O)NCC(C)(C)COCC(C)(C)CC=O)c1)CON
• InChI: InChI=1S/C50H81N7O14/c1-46(2,15-19-58)32-68-33-48(5,6)30-55-44(64)36-25-37(45(65)56-31-50(9,10)70-34-47(3,4)28-41(61)54-29-49(7,8)35-71-51)27-38(26-36)69-22-17-53-40(60)14-20-66-23-24-67-21-16-52-39(59)13-18-57-42(62)11-12-43(57)63/h11-12,19,25-27H,13-18,20-24,28-35,51H2,1-10H3,(H,52,59)(H,53,60)(H,54,61)(H,55,64)(H,56,65)
• InChIKey: ZJHIFSFQBZBUOQ-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 281.35 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 37
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1004.23
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide?

The IUPAC name of 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide (CID 170012805) is 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide.

What is the SMILES notation for 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide?

The canonical SMILES for 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide is CC(C)(CNC(=O)CC(C)(C)COC(C)(C)CNC(=O)c1cc(OCCNC(=O)CCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)cc(C(=O)NCC(C)(C)COCC(C)(C)CC=O)c1)CON.

What is the InChIKey of 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide?

The InChIKey is ZJHIFSFQBZBUOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H81N7O14/c1-46(2,15-19-58)32-68-33-48(5,6)30-55-44(64)36-25-37(45(65)56-31-50(9,10)70-34-47(3,4)28-41(61)54-29-49(7,8)35-71-51)27-38(26-36)69-22-17-53-40(60)14-20-66-23-24-67-21-16-52-39(59)13-18-57-42(62)11-12-43(57)63/h11-12,19,25-27H,13-18,20-24,28-35,51H2,1-10H3,(H,52,59)(H,53,60)(H,54,61)(H,55,64)(H,56,65).

What are the key properties of 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide?

3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide has a molecular weight of 1004.23 g/mol, XLogP of 2.40, 37 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-[2-[4-[(3-aminooxy-2,2-dimethylpropyl)amino]-2,2-dimethyl-4-oxobutoxy]-2-methylpropyl]-1-N-[3-(2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[2-[3-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]propanoylamino]ethoxy]benzene-1,3-dicarboxamide is sourced from PubChem (CID 170012805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).