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

C53H75N7O11 — CID 165075345

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

N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide (PubChem CID 165075345) has the molecular formula C53H75N7O11 and a molecular weight of 986.22 g/mol. Its IUPAC name is N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide
• PubChem CID: 165075345
• Molecular Formula: C53H75N7O11
• Molecular Weight: 986.22 g/mol
• Exact Mass: 985.55
• IUPAC Name: N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide
• SMILES: Cc1ccc(NC(=O)CCNC(=O)CCOCC(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)(COCCC(=O)NCCC(=O)Nc2ccc(C)cc2)NC(=O)CC(C)CC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C53H75N7O11/c1-37-8-14-41(15-9-37)57-48(65)20-26-54-45(62)23-29-69-34-53(60-51(68)33-40(4)32-44(61)52(5,6)7,35-70-30-24-46(63)55-27-21-49(66)58-42-16-10-38(2)11-17-42)36-71-31-25-47(64)56-28-22-50(67)59-43-18-12-39(3)13-19-43/h8-19,40H,20-36H2,1-7H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68)
• InChIKey: VXRUYKOTLKBBFJ-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 248.46 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 32
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	7
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 N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide?

The IUPAC name of N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide (CID 165075345) is N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide.

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

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

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

The InChIKey is VXRUYKOTLKBBFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H75N7O11/c1-37-8-14-41(15-9-37)57-48(65)20-26-54-45(62)23-29-69-34-53(60-51(68)33-40(4)32-44(61)52(5,6)7,35-70-30-24-46(63)55-27-21-49(66)58-42-16-10-38(2)11-17-42)36-71-31-25-47(64)56-28-22-50(67)59-43-18-12-39(3)13-19-43/h8-19,40H,20-36H2,1-7H3,(H,54,62)(H,55,63)(H,56,64)(H,57,65)(H,58,66)(H,59,67)(H,60,68).

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

N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide has a molecular weight of 986.22 g/mol, XLogP of 5.45, 32 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]-2-[[3-[[3-(4-methylanilino)-3-oxopropyl]amino]-3-oxopropoxy]methyl]propan-2-yl]-3,6,6-trimethyl-5-oxoheptanamide is sourced from PubChem (CID 165075345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).