2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium

C33H64N5O13+ — CID 168721477

IUPAC2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium
SMILESCOC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C33H63N5O13/c1-33(2,3)51-32(43)27(34)7-8-28(39)36-11-16-46-21-24-50-26-30(41)37-12-17-47-22-23-49-25-29(40)35-10-13-38(4,5)14-18-48-20-19-45-15-9-31(42)44-6/h27H,7-26,34H2,1-6H3,(H2-,35,36,37,39,40,41)/p+1/t27-/m0/s1
InChIKeyNWILQLHMXACIRA-MHZLTWQESA-O
MW738.90 g/mol
LogP-1.48
Rot. Bonds32

About 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium

2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium (PubChem CID 168721477) has the molecular formula C33H64N5O13+ and a molecular weight of 738.90 g/mol. Its IUPAC name is 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium.

Molecular Properties

Compound Name2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium
PubChem CID168721477
Molecular FormulaC33H64N5O13+
Molecular Weight738.90 g/mol
Exact Mass738.45
IUPAC Name2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium
SMILESCOC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC(C)(C)C
InChIInChI=1S/C33H63N5O13/c1-33(2,3)51-32(43)27(34)7-8-28(39)36-11-16-46-21-24-50-26-30(41)37-12-17-47-22-23-49-25-29(40)35-10-13-38(4,5)14-18-48-20-19-45-15-9-31(42)44-6/h27H,7-26,34H2,1-6H3,(H2-,35,36,37,39,40,41)/p+1/t27-/m0/s1
InChIKeyNWILQLHMXACIRA-MHZLTWQESA-O
XLogP-1.48
TPSA221.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds32
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.90
LogP ≤ 5-1.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium with MolForge

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Related Compounds

2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl-dimethyl-[2-[[2-[2-[5-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[16-[(2-methylpropan-2-yl)oxy]-16-oxohexadecanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]-4-oxopentoxy]ethoxy]acetyl]amino]ethyl]azanium
CID 160912910
tert-butyl 2-amino-5-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-oxopentanoate
CID 59784079
tert-butyl 4-amino-5-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethylamino]-5-oxopentanoate
CID 175504926
tert-butyl 9-[9-[[(2S)-5-[2-[2-[2-[2-[2-(2-methoxy-2-oxoethoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-9-oxononoxy]nonanoate
CID 168721498
tert-butyl 2-amino-3-(3-methoxy-3-oxopropoxy)propanoate
CID 175589320
methyl 2-[2-[2-[[2-[2-[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyacetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetate
CID 146808524
tert-butyl 7-acetyl-2-amino-10-[2-[2-[2-[(5,13-diacetyl-2,7,11,16-tetraoxoheptadecan-8-yl)amino]-2-oxoethoxy]ethoxy]ethylamino]-5,10-dioxodecanoate
CID 165017908
tert-butyl 3-[2-[2-[2-[2-[2-[2-[(2-bromoacetyl)amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 90123742
(2S)-2-amino-5-oxo-5-[2-[2-[2-oxo-2-[2-[2-[2-oxo-2-(2-oxopropylamino)ethoxy]ethoxy]ethylamino]ethoxy]ethoxy]ethylamino]pentanoic acid
CID 130250263
2-[2-[2-[[2-[2-[2-[[(4S)-5-[(2-methylpropan-2-yl)oxy]-4-[[20-[(2-methylpropan-2-yl)oxy]-20-oxoicosanoyl]amino]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetic acid
CID 86644529
tert-butyl 18-[[(2S)-5-[2-[2-[2-[2-[2-(2,2-dimethylpropoxy)ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-1-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-18-oxooctadecanoate
CID 168749270
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 166851289

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium?
The IUPAC name of 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium (CID 168721477) is 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium.
What is the SMILES notation for 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium?
The canonical SMILES for 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium is COC(=O)CCOCCOCC[N+](C)(C)CCNC(=O)COCCOCCNC(=O)COCCOCCNC(=O)CC[C@H](N)C(=O)OC(C)(C)C.
What is the InChIKey of 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium?
The InChIKey is NWILQLHMXACIRA-MHZLTWQESA-O. The full InChI is InChI=1S/C33H63N5O13/c1-33(2,3)51-32(43)27(34)7-8-28(39)36-11-16-46-21-24-50-26-30(41)37-12-17-47-22-23-49-25-29(40)35-10-13-38(4,5)14-18-48-20-19-45-15-9-31(42)44-6/h27H,7-26,34H2,1-6H3,(H2-,35,36,37,39,40,41)/p+1/t27-/m0/s1.
What are the key properties of 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium?
2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium has a molecular weight of 738.90 g/mol, XLogP of -1.48, 32 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[2-[[2-[2-[2-[[(4S)-4-amino-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethyl-[2-[2-(3-methoxy-3-oxopropoxy)ethoxy]ethyl]-dimethylazanium is sourced from PubChem (CID 168721477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).