N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide

C48H54N4O6 — CID 70882669

About N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide

N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide (PubChem CID 70882669) has the molecular formula C48H54N4O6 and a molecular weight of 782.98 g/mol. Its IUPAC name is N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide.

Molecular Properties

• Compound Name: N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
• PubChem CID: 70882669
• Molecular Formula: C48H54N4O6
• Molecular Weight: 782.98 g/mol
• Exact Mass: 782.40
• IUPAC Name: N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
• SMILES: CC(C)(C)CC(C)(C)NCC(=O)Nc1ccc(-c2ccc(NC(=O)CNC(C)(C)CC(C)(C)C)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O
• InChI: InChI=1S/C48H54N4O6/c1-45(2,3)25-47(7,8)49-23-35(53)51-33-21-19-27(37-39(33)43(57)31-17-13-11-15-29(31)41(37)55)28-20-22-34(52-36(54)24-50-48(9,10)26-46(4,5)6)40-38(28)42(56)30-16-12-14-18-32(30)44(40)58/h11-22,49-50H,23-26H2,1-10H3,(H,51,53)(H,52,54)
• InChIKey: IFFDOORCVUTQGX-UHFFFAOYSA-N
• XLogP: 8.39
• TPSA: 150.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.98
LogP ≤ 5	8.39
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide?

The IUPAC name of N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide (CID 70882669) is N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide.

What is the SMILES notation for N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide?

The canonical SMILES for N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide is CC(C)(C)CC(C)(C)NCC(=O)Nc1ccc(-c2ccc(NC(=O)CNC(C)(C)CC(C)(C)C)c3c2C(=O)c2ccccc2C3=O)c2c1C(=O)c1ccccc1C2=O.

What is the InChIKey of N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide?

The InChIKey is IFFDOORCVUTQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H54N4O6/c1-45(2,3)25-47(7,8)49-23-35(53)51-33-21-19-27(37-39(33)43(57)31-17-13-11-15-29(31)41(37)55)28-20-22-34(52-36(54)24-50-48(9,10)26-46(4,5)6)40-38(28)42(56)30-16-12-14-18-32(30)44(40)58/h11-22,49-50H,23-26H2,1-10H3,(H,51,53)(H,52,54).

What are the key properties of N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide?

N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide has a molecular weight of 782.98 g/mol, XLogP of 8.39, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[9,10-dioxo-4-[[2-(2,4,4-trimethylpentan-2-ylamino)acetyl]amino]anthracen-1-yl]-9,10-dioxoanthracen-1-yl]-2-(2,4,4-trimethylpentan-2-ylamino)acetamide is sourced from PubChem (CID 70882669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).