[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate

C74H99N9O16 — CID 164984780

About [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate (PubChem CID 164984780) has the molecular formula C74H99N9O16 and a molecular weight of 1370.65 g/mol. Its IUPAC name is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate.

Molecular Properties

• Compound Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate
• PubChem CID: 164984780
• Molecular Formula: C74H99N9O16
• Molecular Weight: 1370.65 g/mol
• Exact Mass: 1369.72
• IUPAC Name: [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate
• SMILES: CCOCc1nc2c(CC(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)OCCCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C74H99N9O16/c1-12-95-44-61-80-67-58(41-65(90)97-43-52-29-25-49(26-30-52)38-59(85)48(6)77-70(92)66(47(4)5)81-72(94)99-73(7,8)9)78-56-22-16-15-21-54(56)68(67)83(61)45-74(10,11)98-37-19-24-64(89)96-42-51-31-27-50(28-32-51)39-60(86)57(23-18-35-76-71(75)93)79-69(91)55(46(2)3)40-53(84)20-14-13-17-36-82-62(87)33-34-63(82)88/h15-16,21-22,25-34,46-48,55,57,66H,12-14,17-20,23-24,35-45H2,1-11H3,(H,77,92)(H,79,91)(H,81,94)(H3,75,76,93)/t48-,55-,57-,66-/m0/s1
• InChIKey: FZQYMCGRAPQYOK-JYTVBFMWSA-N
• XLogP: 8.65
• TPSA: 342.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 41
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1370.65
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate?

The IUPAC name of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate (CID 164984780) is [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate.

What is the SMILES notation for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate?

The canonical SMILES for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate is CCOCc1nc2c(CC(=O)OCc3ccc(CC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)OCCCC(=O)OCc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate?

The InChIKey is FZQYMCGRAPQYOK-JYTVBFMWSA-N. The full InChI is InChI=1S/C74H99N9O16/c1-12-95-44-61-80-67-58(41-65(90)97-43-52-29-25-49(26-30-52)38-59(85)48(6)77-70(92)66(47(4)5)81-72(94)99-73(7,8)9)78-56-22-16-15-21-54(56)68(67)83(61)45-74(10,11)98-37-19-24-64(89)96-42-51-31-27-50(28-32-51)39-60(86)57(23-18-35-76-71(75)93)79-69(91)55(46(2)3)40-53(84)20-14-13-17-36-82-62(87)33-34-63(82)88/h15-16,21-22,25-34,46-48,55,57,66H,12-14,17-20,23-24,35-45H2,1-11H3,(H,77,92)(H,79,91)(H,81,94)(H3,75,76,93)/t48-,55-,57-,66-/m0/s1.

What are the key properties of [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate has a molecular weight of 1370.65 g/mol, XLogP of 8.65, 41 rotatable bonds, 5 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[1-[2-(ethoxymethyl)-4-[2-[[4-[(3S)-3-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-2-oxobutyl]phenyl]methoxy]-2-oxoethyl]imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxybutanoate is sourced from PubChem (CID 164984780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).