(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide

C63H117N10O5P — CID 122591568

IUPAC(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide
SMILESCCCCCCCCCCCCCCCCOP(=O)(CCCN[C@@H](CCC(=O)NCCCNCCCCNCCCN)C(=O)NCCCn1cnc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H117N10O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-52-77-79(76,78-53-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-38-50-68-58(41-42-59(74)69-48-36-47-67-45-32-31-44-66-46-35-43-64)63(75)70-49-37-51-73-55-71-60-61(73)56-39-29-30-40-57(56)72-62(60)65/h29-30,39-40,55,58,66-68H,3-28,31-38,41-54,64H2,1-2H3,(H2,65,72)(H,69,74)(H,70,75)/t58-/m0/s1
InChIKeyKCFPPSGUIMSWBB-XKJQNMSGSA-N
MW1125.67 g/mol
LogP13.80
Rot. Bonds57

About (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide

(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide (PubChem CID 122591568) has the molecular formula C63H117N10O5P and a molecular weight of 1125.67 g/mol. Its IUPAC name is (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide.

Molecular Properties

Compound Name(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide
PubChem CID122591568
Molecular FormulaC63H117N10O5P
Molecular Weight1125.67 g/mol
Exact Mass1124.89
IUPAC Name(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide
SMILESCCCCCCCCCCCCCCCCOP(=O)(CCCN[C@@H](CCC(=O)NCCCNCCCCNCCCN)C(=O)NCCCn1cnc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC
InChIInChI=1S/C63H117N10O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-52-77-79(76,78-53-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-38-50-68-58(41-42-59(74)69-48-36-47-67-45-32-31-44-66-46-35-43-64)63(75)70-49-37-51-73-55-71-60-61(73)56-39-29-30-40-57(56)72-62(60)65/h29-30,39-40,55,58,66-68H,3-28,31-38,41-54,64H2,1-2H3,(H2,65,72)(H,69,74)(H,70,75)/t58-/m0/s1
InChIKeyKCFPPSGUIMSWBB-XKJQNMSGSA-N
XLogP13.80
TPSA212.57 Ų
H-Bond Donors7
H-Bond Acceptors13
Rotatable Bonds57
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001125.67
LogP ≤ 513.80
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide 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

3-[[(2S)-1-[3-[4-amino-2-(ethylaminomethyl)imidazo[4,5-c]quinolin-1-yl]propylamino]-5-[3-[4-(3-aminopropylamino)butylamino]propylamino]-1,5-dioxopentan-2-yl]amino]propoxy-hydroxy-oxophosphanium
CID 172732480
methyl 10-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butylamino]-10-oxodecanoate
CID 23381326
1-hexadecylimidazo[4,5-c]quinolin-4-amine
CID 11418374
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-2-phenoxypropanamide
CID 23512668
(4S)-5-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propylamino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 122591349
N-[8-(4-aminoimidazo[4,5-c]quinolin-1-yl)octyl]methanesulfonamide
CID 10362916
6-[4-(1-aminopropan-2-yl)imidazo[4,5-c]quinolin-1-yl]-N-propylhexanamide
CID 91506245
1-(3-aminopropyl)imidazo[4,5-c]quinolin-4-amine
CID 18783973
N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]-3-[4-[2-(dimethylamino)ethoxy-phenylmethyl]phenyl]propanamide
CID 15453778
N-[2-[2-(4-aminoimidazo[4,5-c]quinolin-1-yl)ethoxy]ethyl]-2-phenylacetamide
CID 20608816
4-[[6-amino-2-(butylamino)-8-oxo-7H-purin-9-yl]methyl]-N-[2-[[(5S)-15-(3-aminopropylamino)-5-(3-dihexadecoxyphosphorylpropylamino)-6-oxopentadecyl]amino]-2-oxoethyl]benzamide
CID 161244019
[(2S)-5-methyl-2-propan-2-ylcyclohexyl] N-[4-(4-aminoimidazo[4,5-c]quinolin-1-yl)butyl]carbamate
CID 142032826

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide?
The IUPAC name of (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide (CID 122591568) is (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide.
What is the SMILES notation for (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide?
The canonical SMILES for (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide is CCCCCCCCCCCCCCCCOP(=O)(CCCN[C@@H](CCC(=O)NCCCNCCCCNCCCN)C(=O)NCCCn1cnc2c(N)nc3ccccc3c21)OCCCCCCCCCCCCCCCC.
What is the InChIKey of (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide?
The InChIKey is KCFPPSGUIMSWBB-XKJQNMSGSA-N. The full InChI is InChI=1S/C63H117N10O5P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-33-52-77-79(76,78-53-34-28-26-24-22-20-18-16-14-12-10-8-6-4-2)54-38-50-68-58(41-42-59(74)69-48-36-47-67-45-32-31-44-66-46-35-43-64)63(75)70-49-37-51-73-55-71-60-61(73)56-39-29-30-40-57(56)72-62(60)65/h29-30,39-40,55,58,66-68H,3-28,31-38,41-54,64H2,1-2H3,(H2,65,72)(H,69,74)(H,70,75)/t58-/m0/s1.
What are the key properties of (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide?
(2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide has a molecular weight of 1125.67 g/mol, XLogP of 13.80, 57 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(4-aminoimidazo[4,5-c]quinolin-1-yl)propyl]-N'-[3-[4-(3-aminopropylamino)butylamino]propyl]-2-(3-dihexadecoxyphosphorylpropylamino)pentanediamide is sourced from PubChem (CID 122591568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).