[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

C37H52N8O6 — CID 139317223

IUPAC[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C37H52N8O6/c1-7-50-21-29-43-31-32(45(29)22-37(4,5)49)26-12-8-9-13-27(26)41-33(31)44-36(48)51-20-24-15-17-25(18-16-24)40-34(46)28(14-10-11-19-38)42-35(47)30(39-6)23(2)3/h8-9,12-13,15-18,23,28,30,39,49H,7,10-11,14,19-22,38H2,1-6H3,(H,40,46)(H,42,47)(H,41,44,48)/t28-,30-/m0/s1
InChIKeyOBWVDFBLHKKDKC-JDXGNMNLSA-N
MW704.87 g/mol
LogP4.44
Rot. Bonds18

About [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate

[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (PubChem CID 139317223) has the molecular formula C37H52N8O6 and a molecular weight of 704.87 g/mol. Its IUPAC name is [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.

Molecular Properties

Compound Name[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
PubChem CID139317223
Molecular FormulaC37H52N8O6
Molecular Weight704.87 g/mol
Exact Mass704.40
IUPAC Name[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate
SMILESCCOCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O
InChIInChI=1S/C37H52N8O6/c1-7-50-21-29-43-31-32(45(29)22-37(4,5)49)26-12-8-9-13-27(26)41-33(31)44-36(48)51-20-24-15-17-25(18-16-24)40-34(46)28(14-10-11-19-38)42-35(47)30(39-6)23(2)3/h8-9,12-13,15-18,23,28,30,39,49H,7,10-11,14,19-22,38H2,1-6H3,(H,40,46)(H,42,47)(H,41,44,48)/t28-,30-/m0/s1
InChIKeyOBWVDFBLHKKDKC-JDXGNMNLSA-N
XLogP4.44
TPSA194.75 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500704.87
LogP ≤ 54.44
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The IUPAC name of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate (CID 139317223) is [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate.
What is the SMILES notation for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The canonical SMILES for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is CCOCc1nc2c(NC(=O)OCc3ccc(NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC)C(C)C)cc3)nc3ccccc3c2n1CC(C)(C)O.
What is the InChIKey of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
The InChIKey is OBWVDFBLHKKDKC-JDXGNMNLSA-N. The full InChI is InChI=1S/C37H52N8O6/c1-7-50-21-29-43-31-32(45(29)22-37(4,5)49)26-12-8-9-13-27(26)41-33(31)44-36(48)51-20-24-15-17-25(18-16-24)40-34(46)28(14-10-11-19-38)42-35(47)30(39-6)23(2)3/h8-9,12-13,15-18,23,28,30,39,49H,7,10-11,14,19-22,38H2,1-6H3,(H,40,46)(H,42,47)(H,41,44,48)/t28-,30-/m0/s1.
What are the key properties of [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate?
[4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate has a molecular weight of 704.87 g/mol, XLogP of 4.44, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(2S)-6-amino-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]hexanoyl]amino]phenyl]methyl N-[2-(ethoxymethyl)-1-(2-hydroxy-2-methylpropyl)imidazo[4,5-c]quinolin-4-yl]carbamate is sourced from PubChem (CID 139317223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).