[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate

C53H71N9O11 — CID 165100781

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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate (PubChem CID 165100781) has the molecular formula C53H71N9O11 and a molecular weight of 1010.20 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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate.

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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate
• PubChem CID: 165100781
• Molecular Formula: C53H71N9O11
• Molecular Weight: 1010.20 g/mol
• Exact Mass: 1009.53
• 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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)CCC(=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/C53H71N9O11/c1-6-71-32-43-60-48-49(38-14-9-10-15-40(38)58-50(48)54)62(43)33-53(4,5)73-28-26-56-44(65)21-24-47(68)72-31-36-19-17-35(18-20-36)29-42(64)41(16-12-25-57-52(55)70)59-51(69)39(34(2)3)30-37(63)13-8-7-11-27-61-45(66)22-23-46(61)67/h9-10,14-15,17-20,22-23,34,39,41H,6-8,11-13,16,21,24-33H2,1-5H3,(H2,54,58)(H,56,65)(H,59,69)(H3,55,57,70)/t39-,41-/m0/s1
• InChIKey: YGYKIRMDOTZZJF-WCAWKSPSSA-N
• XLogP: 4.90
• TPSA: 286.33 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 32
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1010.20
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	5
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-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate?

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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate (CID 165100781) 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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate.

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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate?

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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)CCC(=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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate?

The InChIKey is YGYKIRMDOTZZJF-WCAWKSPSSA-N. The full InChI is InChI=1S/C53H71N9O11/c1-6-71-32-43-60-48-49(38-14-9-10-15-40(38)58-50(48)54)62(43)33-53(4,5)73-28-26-56-44(65)21-24-47(68)72-31-36-19-17-35(18-20-36)29-42(64)41(16-12-25-57-52(55)70)59-51(69)39(34(2)3)30-37(63)13-8-7-11-27-61-45(66)22-23-46(61)67/h9-10,14-15,17-20,22-23,34,39,41H,6-8,11-13,16,21,24-33H2,1-5H3,(H2,54,58)(H,56,65)(H,59,69)(H3,55,57,70)/t39-,41-/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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate?

[4-[(3S)-6-(carbamoylamino)-3-[[(2S)-9-(2,5-dioxopyrrol-1-yl)-4-oxo-2-propan-2-ylnonanoyl]amino]-2-oxohexyl]phenyl]methyl 4-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate has a molecular weight of 1010.20 g/mol, XLogP of 4.90, 32 rotatable bonds, 5 hydrogen bond donors, and 15 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-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethylamino]-4-oxobutanoate is sourced from PubChem (CID 165100781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).