[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate

C45H59N11O10 — CID 166726497

About [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate (PubChem CID 166726497) has the molecular formula C45H59N11O10 and a molecular weight of 914.03 g/mol. Its IUPAC name is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate.

Molecular Properties

• Compound Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate
• PubChem CID: 166726497
• Molecular Formula: C45H59N11O10
• Molecular Weight: 914.03 g/mol
• Exact Mass: 913.44
• IUPAC Name: [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate
• SMILES: CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C45H59N11O10/c1-4-64-27-34-54-39-40(31-11-7-8-12-32(31)53-41(39)46)56(34)28-45(2,3)66-24-22-49-44(63)65-26-29-15-17-30(18-16-29)51-42(61)33(13-10-21-48-43(47)62)52-36(58)25-50-35(57)14-6-5-9-23-55-37(59)19-20-38(55)60/h7-8,11-12,15-20,33H,4-6,9-10,13-14,21-28H2,1-3H3,(H2,46,53)(H,49,63)(H,50,57)(H,51,61)(H,52,58)(H3,47,48,62)/t33-/m0/s1
• InChIKey: IMEPYNWRUYEBQN-XIFFEERXSA-N
• XLogP: 2.90
• TPSA: 293.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 26
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	914.03
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

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-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The IUPAC name of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate (CID 166726497) is [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate.

What is the SMILES notation for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The canonical SMILES for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate is CCOCc1nc2c(N)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)OCc1ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

The InChIKey is IMEPYNWRUYEBQN-XIFFEERXSA-N. The full InChI is InChI=1S/C45H59N11O10/c1-4-64-27-34-54-39-40(31-11-7-8-12-32(31)53-41(39)46)56(34)28-45(2,3)66-24-22-49-44(63)65-26-29-15-17-30(18-16-29)51-42(61)33(13-10-21-48-43(47)62)52-36(58)25-50-35(57)14-6-5-9-23-55-37(59)19-20-38(55)60/h7-8,11-12,15-20,33H,4-6,9-10,13-14,21-28H2,1-3H3,(H2,46,53)(H,49,63)(H,50,57)(H,51,61)(H,52,58)(H3,47,48,62)/t33-/m0/s1.

What are the key properties of [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate?

[4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate has a molecular weight of 914.03 g/mol, XLogP of 2.90, 26 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S)-5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]carbamate is sourced from PubChem (CID 166726497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).