5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide

C53H79N11O5 — CID 155197145

About 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide

5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide (PubChem CID 155197145) has the molecular formula C53H79N11O5 and a molecular weight of 950.29 g/mol. Its IUPAC name is 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide.

Molecular Properties

• Compound Name: 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide
• PubChem CID: 155197145
• Molecular Formula: C53H79N11O5
• Molecular Weight: 950.29 g/mol
• Exact Mass: 949.63
• IUPAC Name: 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CCC(=O)C(CCCN=C(N)N)CC(=O)C(CC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)CCCCN)CC(C)C)cc1
• InChI: InChI=1S/C53H79N11O5/c1-4-5-19-47-62-49-50(40-15-6-7-16-41(40)61-51(49)56)64(47)34-37-23-21-36(22-24-37)25-26-44(65)38(14-12-29-59-53(57)58)32-45(66)39(31-35(2)3)33-46(67)43-18-13-30-63(43)52(69)42(17-8-10-27-54)60-48(68)20-9-11-28-55/h6-7,15-16,21-24,35,38-39,42-43H,4-5,8-14,17-20,25-34,54-55H2,1-3H3,(H2,56,61)(H,60,68)(H4,57,58,59)
• InChIKey: OPSLUUFUHIQVFM-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 273.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 31
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	950.29
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide?

The IUPAC name of 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide (CID 155197145) is 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide.

What is the SMILES notation for 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide?

The canonical SMILES for 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide is CCCCc1nc2c(N)nc3ccccc3c2n1Cc1ccc(CCC(=O)C(CCCN=C(N)N)CC(=O)C(CC(=O)C2CCCN2C(=O)C(CCCCN)NC(=O)CCCCN)CC(C)C)cc1.

What is the InChIKey of 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide?

The InChIKey is OPSLUUFUHIQVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H79N11O5/c1-4-5-19-47-62-49-50(40-15-6-7-16-41(40)61-51(49)56)64(47)34-37-23-21-36(22-24-37)25-26-44(65)38(14-12-29-59-53(57)58)32-45(66)39(31-35(2)3)33-46(67)43-18-13-30-63(43)52(69)42(17-8-10-27-54)60-48(68)20-9-11-28-55/h6-7,15-16,21-24,35,38-39,42-43H,4-5,8-14,17-20,25-34,54-55H2,1-3H3,(H2,56,61)(H,60,68)(H4,57,58,59).

What are the key properties of 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide?

5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide has a molecular weight of 950.29 g/mol, XLogP of 6.04, 31 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[6-amino-1-[2-[9-[4-[(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)methyl]phenyl]-6-[3-(diaminomethylideneamino)propyl]-3-(2-methylpropyl)-4,7-dioxononanoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]pentanamide is sourced from PubChem (CID 155197145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).