methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate

C30H36N8O4S — CID 54584665

About methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate

methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate (PubChem CID 54584665) has the molecular formula C30H36N8O4S and a molecular weight of 604.74 g/mol. Its IUPAC name is methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

• Compound Name: methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate
• PubChem CID: 54584665
• Molecular Formula: C30H36N8O4S
• Molecular Weight: 604.74 g/mol
• Exact Mass: 604.26
• IUPAC Name: methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCC(=O)NCC(=O)NCC(=O)OC)cc1
• InChI: InChI=1S/C30H36N8O4S/c1-3-4-9-23-37-27-28(21-7-5-6-8-22(21)36-29(27)31)38(23)18-20-12-10-19(11-13-20)14-34-30(43)35-16-25(40)32-15-24(39)33-17-26(41)42-2/h5-8,10-13H,3-4,9,14-18H2,1-2H3,(H2,31,36)(H,32,40)(H,33,39)(H2,34,35,43)
• InChIKey: WQHZWFYMJIZDKN-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 165.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.74
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate?

The IUPAC name of methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate (CID 54584665) is methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate.

What is the SMILES notation for methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate?

The canonical SMILES for methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CNC(=S)NCC(=O)NCC(=O)NCC(=O)OC)cc1.

What is the InChIKey of methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate?

The InChIKey is WQHZWFYMJIZDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4S/c1-3-4-9-23-37-27-28(21-7-5-6-8-22(21)36-29(27)31)38(23)18-20-12-10-19(11-13-20)14-34-30(43)35-16-25(40)32-15-24(39)33-17-26(41)42-2/h5-8,10-13H,3-4,9,14-18H2,1-2H3,(H2,31,36)(H,32,40)(H,33,39)(H2,34,35,43).

What are the key properties of methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate?

methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate has a molecular weight of 604.74 g/mol, XLogP of 1.93, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[2-[[2-[[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]methylcarbamothioylamino]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 54584665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).