4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid

C37H51N5O10S — CID 18791632

About 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid (PubChem CID 18791632) has the molecular formula C37H51N5O10S and a molecular weight of 757.91 g/mol. Its IUPAC name is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid.

Molecular Properties

• Compound Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
• PubChem CID: 18791632
• Molecular Formula: C37H51N5O10S
• Molecular Weight: 757.91 g/mol
• Exact Mass: 757.34
• IUPAC Name: 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
• SMILES: COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN.O=S(=O)(O)O
• InChI: InChI=1S/C37H49N5O6.H2O4S/c1-27-14-17-31(34(25-27)48-23-9-5-6-13-35(43)42-21-19-40(2)20-22-42)41(3)37(45)28-15-16-30(33(26-28)46-4)39-36(44)29-11-7-8-12-32(29)47-24-10-18-38;1-5(2,3)4/h7-8,11-12,14-17,25-26H,5-6,9-10,13,18-24,38H2,1-4H3,(H,39,44);(H2,1,2,3,4)
• InChIKey: IXOTYFXZGMUETC-UHFFFAOYSA-N
• XLogP: 4.32
• TPSA: 201.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	757.91
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid?

The IUPAC name of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid (CID 18791632) is 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid.

What is the SMILES notation for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid?

The canonical SMILES for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid is COc1cc(C(=O)N(C)c2ccc(C)cc2OCCCCCC(=O)N2CCN(C)CC2)ccc1NC(=O)c1ccccc1OCCCN.O=S(=O)(O)O.

What is the InChIKey of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid?

The InChIKey is IXOTYFXZGMUETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N5O6.H2O4S/c1-27-14-17-31(34(25-27)48-23-9-5-6-13-35(43)42-21-19-40(2)20-22-42)41(3)37(45)28-15-16-30(33(26-28)46-4)39-36(44)29-11-7-8-12-32(29)47-24-10-18-38;1-5(2,3)4/h7-8,11-12,14-17,25-26H,5-6,9-10,13,18-24,38H2,1-4H3,(H,39,44);(H2,1,2,3,4).

What are the key properties of 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid?

4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid has a molecular weight of 757.91 g/mol, XLogP of 4.32, 16 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid is sourced from PubChem (CID 18791632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).