[4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

C65H96N12O9S — CID 154972179

About [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate

[4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (PubChem CID 154972179) has the molecular formula C65H96N12O9S and a molecular weight of 1221.62 g/mol. Its IUPAC name is [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
• PubChem CID: 154972179
• Molecular Formula: C65H96N12O9S
• Molecular Weight: 1221.62 g/mol
• Exact Mass: 1220.71
• IUPAC Name: [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
• SMILES: CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(SCC3NC4(C)C(C)CCCCCCCC(C)C4(C)C3=O)C2=O)C(C)C)cc1
• InChI: InChI=1S/C65H96N12O9S/c1-8-9-28-51-73-55-56(46-25-17-18-26-47(46)71-58(55)66)76(51)36-21-19-34-69-63(85)86-39-44-30-32-45(33-31-44)70-59(81)48(27-22-35-68-62(67)84)72-60(82)54(41(2)3)74-52(78)29-16-13-20-37-77-53(79)38-50(61(77)83)87-40-49-57(80)64(6)42(4)23-14-11-10-12-15-24-43(5)65(64,7)75-49/h17-18,25-26,30-33,41-43,48-50,54,75H,8-16,19-24,27-29,34-40H2,1-7H3,(H2,66,71)(H,69,85)(H,70,81)(H,72,82)(H,74,78)(H3,67,68,84)
• InChIKey: OQSBGQDYVNJCEM-UHFFFAOYSA-N
• XLogP: 8.97
• TPSA: 303.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 29
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1221.62
LogP ≤ 5	8.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

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 [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?

The IUPAC name of [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate (CID 154972179) is [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate.

What is the SMILES notation for [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?

The canonical SMILES for [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is CCCCc1nc2c(N)nc3ccccc3c2n1CCCCNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCCN2C(=O)CC(SCC3NC4(C)C(C)CCCCCCCC(C)C4(C)C3=O)C2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?

The InChIKey is OQSBGQDYVNJCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H96N12O9S/c1-8-9-28-51-73-55-56(46-25-17-18-26-47(46)71-58(55)66)76(51)36-21-19-34-69-63(85)86-39-44-30-32-45(33-31-44)70-59(81)48(27-22-35-68-62(67)84)72-60(82)54(41(2)3)74-52(78)29-16-13-20-37-77-53(79)38-50(61(77)83)87-40-49-57(80)64(6)42(4)23-14-11-10-12-15-24-43(5)65(64,7)75-49/h17-18,25-26,30-33,41-43,48-50,54,75H,8-16,19-24,27-29,34-40H2,1-7H3,(H2,66,71)(H,69,85)(H,70,81)(H,72,82)(H,74,78)(H3,67,68,84).

What are the key properties of [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate?

[4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate has a molecular weight of 1221.62 g/mol, XLogP of 8.97, 29 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-[3-[(3a,4,12,12a-tetramethyl-3-oxo-2,4,5,6,7,8,9,10,11,12-decahydro-1H-cycloundeca[b]pyrrol-2-yl)methylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]phenyl]methyl N-[4-(4-amino-2-butylimidazo[4,5-c]quinolin-1-yl)butyl]carbamate is sourced from PubChem (CID 154972179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).