1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide

C40H62N6O9 — CID 167145328

About 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide

1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide (PubChem CID 167145328) has the molecular formula C40H62N6O9 and a molecular weight of 770.97 g/mol. Its IUPAC name is 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide.

Molecular Properties

• Compound Name: 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide
• PubChem CID: 167145328
• Molecular Formula: C40H62N6O9
• Molecular Weight: 770.97 g/mol
• Exact Mass: 770.46
• IUPAC Name: 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide
• SMILES: CC(C)(CNC(=O)c1cc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc(C(=O)NCC(C)(C)COCC(C)(C)CC(N)=O)c1)COCC(C)(C)CC(N)=O
• InChI: InChI=1S/C40H62N6O9/c1-37(2,19-30(41)47)23-54-25-39(5,6)21-43-35(52)27-16-28(36(53)44-22-40(7,8)26-55-24-38(3,4)20-31(42)48)18-29(17-27)45-32(49)12-10-9-11-15-46-33(50)13-14-34(46)51/h13-14,16-18H,9-12,15,19-26H2,1-8H3,(H2,41,47)(H2,42,48)(H,43,52)(H,44,53)(H,45,49)
• InChIKey: SLJSRVYWNUMOCE-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 229.32 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 25
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	770.97
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide?

The IUPAC name of 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide (CID 167145328) is 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide.

What is the SMILES notation for 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide?

The canonical SMILES for 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide is CC(C)(CNC(=O)c1cc(NC(=O)CCCCCN2C(=O)C=CC2=O)cc(C(=O)NCC(C)(C)COCC(C)(C)CC(N)=O)c1)COCC(C)(C)CC(N)=O.

What is the InChIKey of 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide?

The InChIKey is SLJSRVYWNUMOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H62N6O9/c1-37(2,19-30(41)47)23-54-25-39(5,6)21-43-35(52)27-16-28(36(53)44-22-40(7,8)26-55-24-38(3,4)20-31(42)48)18-29(17-27)45-32(49)12-10-9-11-15-46-33(50)13-14-34(46)51/h13-14,16-18H,9-12,15,19-26H2,1-8H3,(H2,41,47)(H2,42,48)(H,43,52)(H,44,53)(H,45,49).

What are the key properties of 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide?

1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide has a molecular weight of 770.97 g/mol, XLogP of 3.46, 25 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,3-N-bis[3-(4-amino-2,2-dimethyl-4-oxobutoxy)-2,2-dimethylpropyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]benzene-1,3-dicarboxamide is sourced from PubChem (CID 167145328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).