6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide

C52H72N6O11 — CID 159774550

About 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide

6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide (PubChem CID 159774550) has the molecular formula C52H72N6O11 and a molecular weight of 957.18 g/mol. Its IUPAC name is 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide.

Molecular Properties

• Compound Name: 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide
• PubChem CID: 159774550
• Molecular Formula: C52H72N6O11
• Molecular Weight: 957.18 g/mol
• Exact Mass: 956.53
• IUPAC Name: 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide
• SMILES: Cc1ccc(CC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)NC(=O)CCCC(=O)C(C)C)cc1
• InChI: InChI=1S/C52H72N6O11/c1-37(2)45(60)7-6-8-51(66)58-52(34-67-30-24-46(61)53-27-21-44(59)33-41-15-9-38(3)10-16-41,35-68-31-25-47(62)54-28-22-49(64)56-42-17-11-39(4)12-18-42)36-69-32-26-48(63)55-29-23-50(65)57-43-19-13-40(5)14-20-43/h9-20,37H,6-8,21-36H2,1-5H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)
• InChIKey: NGOHCWFNBHGKCF-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 236.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 34
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	957.18
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide?

The IUPAC name of 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide (CID 159774550) is 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide.

What is the SMILES notation for 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide?

The canonical SMILES for 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide is Cc1ccc(CC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)NC(=O)CCCC(=O)C(C)C)cc1.

What is the InChIKey of 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide?

The InChIKey is NGOHCWFNBHGKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72N6O11/c1-37(2)45(60)7-6-8-51(66)58-52(34-67-30-24-46(61)53-27-21-44(59)33-41-15-9-38(3)10-16-41,35-68-31-25-47(62)54-28-22-49(64)56-42-17-11-39(4)12-18-42)36-69-32-26-48(63)55-29-23-50(65)57-43-19-13-40(5)14-20-43/h9-20,37H,6-8,21-36H2,1-5H3,(H,53,61)(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66).

What are the key properties of 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide?

6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide has a molecular weight of 957.18 g/mol, XLogP of 4.99, 34 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-methyl-N-[1-[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]-3-[3-[[4-(4-methylphenyl)-3-oxobutyl]amino]-3-oxopropoxy]propan-2-yl]-5-oxoheptanamide is sourced from PubChem (CID 159774550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).