[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

C35H47N7O8 — CID 166721665

IUPAC[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCOCc1nc2c(NC(=O)[C@@H](NC(=O)O)C(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H47N7O8/c1-6-49-20-25-38-30-31(23-12-9-10-13-24(23)37-32(30)40-33(46)29(22(2)3)39-34(47)48)42(25)21-35(4,5)50-19-17-36-26(43)14-8-7-11-18-41-27(44)15-16-28(41)45/h9-10,12-13,15-16,22,29,39H,6-8,11,14,17-21H2,1-5H3,(H,36,43)(H,47,48)(H,37,40,46)/t29-/m0/s1
InChIKeyHYDVOELRYOPBJP-LJAQVGFWSA-N
MW693.80 g/mol
LogP3.75
Rot. Bonds19

About [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 166721665) has the molecular formula C35H47N7O8 and a molecular weight of 693.80 g/mol. Its IUPAC name is [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID166721665
Molecular FormulaC35H47N7O8
Molecular Weight693.80 g/mol
Exact Mass693.35
IUPAC Name[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCCOCc1nc2c(NC(=O)[C@@H](NC(=O)O)C(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)CCCCCN1C(=O)C=CC1=O
InChIInChI=1S/C35H47N7O8/c1-6-49-20-25-38-30-31(23-12-9-10-13-24(23)37-32(30)40-33(46)29(22(2)3)39-34(47)48)42(25)21-35(4,5)50-19-17-36-26(43)14-8-7-11-18-41-27(44)15-16-28(41)45/h9-10,12-13,15-16,22,29,39H,6-8,11,14,17-21H2,1-5H3,(H,36,43)(H,47,48)(H,37,40,46)/t29-/m0/s1
InChIKeyHYDVOELRYOPBJP-LJAQVGFWSA-N
XLogP3.75
TPSA194.08 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500693.80
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[[(2S)-1-[[1-[2-[2-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 166721686
tert-butyl N-[2-[[1-[2-[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-2-methylpropanoyl]amino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-2-oxoethyl]carbamate
CID 146490315
[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
[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
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-3-methylbutanamide
CID 138719996
(2S)-2-amino-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-3-methylbutanamide;tert-butyl N-[(2S)-1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate;molecular hydrogen
CID 160870070
N-[2-[4-(2,5-dioxopyrrol-1-yl)butanoyl-methylamino]ethyl]-N'-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-N'-methylbutanediamide
CID 135360684
2-amino-N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-methylpropanamide
CID 138719993
[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
tert-butyl (2S)-2-[[1-[[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 171621361
(2S)-N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]-2-[[2-[2-[3-[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxy]-2,2-bis[2-[2-[[(2S)-1-[[2-(ethoxymethyl)-1-propylimidazo[4,5-c]quinolin-4-yl]amino]-3-methylbutan-2-yl]amino]-2-oxoethoxy]ethoxymethyl]propoxy]ethoxy]acetyl]amino]-3-methylbutanamide
CID 158312187
N-[2-[1-[4-amino-2-(ethoxymethyl)imidazo[4,5-c]quinolin-1-yl]-2-methylpropan-2-yl]oxyethyl]-2-(4-methylpiperazin-1-yl)acetamide
CID 171560982

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 166721665) is [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is CCOCc1nc2c(NC(=O)[C@@H](NC(=O)O)C(C)C)nc3ccccc3c2n1CC(C)(C)OCCNC(=O)CCCCCN1C(=O)C=CC1=O.
What is the InChIKey of [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is HYDVOELRYOPBJP-LJAQVGFWSA-N. The full InChI is InChI=1S/C35H47N7O8/c1-6-49-20-25-38-30-31(23-12-9-10-13-24(23)37-32(30)40-33(46)29(22(2)3)39-34(47)48)42(25)21-35(4,5)50-19-17-36-26(43)14-8-7-11-18-41-27(44)15-16-28(41)45/h9-10,12-13,15-16,22,29,39H,6-8,11,14,17-21H2,1-5H3,(H,36,43)(H,47,48)(H,37,40,46)/t29-/m0/s1.
What are the key properties of [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 693.80 g/mol, XLogP of 3.75, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[1-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]-2-methylpropyl]-2-(ethoxymethyl)imidazo[4,5-c]quinolin-4-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 166721665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).