N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

C38H56N8O5S — CID 166571817

About N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (PubChem CID 166571817) has the molecular formula C38H56N8O5S and a molecular weight of 736.98 g/mol. Its IUPAC name is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
• PubChem CID: 166571817
• Molecular Formula: C38H56N8O5S
• Molecular Weight: 736.98 g/mol
• Exact Mass: 736.41
• IUPAC Name: N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCCCCN1C(=O)CC(SCC(=O)NCCCCC(NC)C(C)=O)C1=O
• InChI: InChI=1S/C38H56N8O5S/c1-4-5-18-31-44-35-36(27-15-8-9-17-29(27)43-37(35)39)45(31)22-14-12-21-41-32(48)19-7-6-13-23-46-34(50)24-30(38(46)51)52-25-33(49)42-20-11-10-16-28(40-3)26(2)47/h8-9,15,17,28,30,40H,4-7,10-14,16,18-25H2,1-3H3,(H2,39,43)(H,41,48)(H,42,49)
• InChIKey: ATBAYEOJZWWOPW-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 181.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.98
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The IUPAC name of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide (CID 166571817) is N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide.

What is the SMILES notation for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The canonical SMILES for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)CCCCCN1C(=O)CC(SCC(=O)NCCCCC(NC)C(C)=O)C1=O.

What is the InChIKey of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

The InChIKey is ATBAYEOJZWWOPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H56N8O5S/c1-4-5-18-31-44-35-36(27-15-8-9-17-29(27)43-37(35)39)45(31)22-14-12-21-41-32(48)19-7-6-13-23-46-34(50)24-30(38(46)51)52-25-33(49)42-20-11-10-16-28(40-3)26(2)47/h8-9,15,17,28,30,40H,4-7,10-14,16,18-25H2,1-3H3,(H2,39,43)(H,41,48)(H,42,49).

What are the key properties of N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide?

N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide has a molecular weight of 736.98 g/mol, XLogP of 4.29, 24 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]-6-[3-[2-[[5-(methylamino)-6-oxoheptyl]amino]-2-oxoethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanamide is sourced from PubChem (CID 166571817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).