2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate

C44H84N6O14 — CID 176880627

IUPAC2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate
SMILESCOCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOCCOCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC
InChIInChI=1S/C44H84N6O14/c1-45-19-23-49(24-20-45)13-5-11-47(15-7-41(51)61-37-28-56-4)16-9-43(53)63-39-35-59-32-30-58-31-33-60-36-40-64-44(54)10-18-48(12-6-14-50-25-21-46(2)22-26-50)17-8-42(52)62-38-34-57-29-27-55-3/h5-40H2,1-4H3
InChIKeyQTLKVYTUNZKFDO-UHFFFAOYSA-N
MW921.18 g/mol
LogP-0.04
Rot. Bonds41

About 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate

2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate (PubChem CID 176880627) has the molecular formula C44H84N6O14 and a molecular weight of 921.18 g/mol. Its IUPAC name is 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate
PubChem CID176880627
Molecular FormulaC44H84N6O14
Molecular Weight921.18 g/mol
Exact Mass920.60
IUPAC Name2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate
SMILESCOCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOCCOCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC
InChIInChI=1S/C44H84N6O14/c1-45-19-23-49(24-20-45)13-5-11-47(15-7-41(51)61-37-28-56-4)16-9-43(53)63-39-35-59-32-30-58-31-33-60-36-40-64-44(54)10-18-48(12-6-14-50-25-21-46(2)22-26-50)17-8-42(52)62-38-34-57-29-27-55-3/h5-40H2,1-4H3
InChIKeyQTLKVYTUNZKFDO-UHFFFAOYSA-N
XLogP-0.04
TPSA180.02 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds41
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500921.18
LogP ≤ 5-0.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate with MolForge

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Related Compounds

2-[3-[[3-[2-(2-methyl-3-methylsulfanylpropanoyl)oxyethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 2-methyl-3-methylsulfanylpropanoate
CID 165403739
2-[2-[3-(4-methylpiperazin-1-yl)propanoyloxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 59193459
dodecyl 3-[3-[4-[3-[bis(3-dodecoxy-3-oxopropyl)amino]propyl]piperazin-1-yl]propyl-(3-dodecoxy-3-oxopropyl)amino]propanoate
CID 73388404
methyl 3-[3-[4-(3-aminopropyl)piperazin-1-yl]propyl-(3-methoxy-3-oxopropyl)amino]propanoate
CID 90207643
methyl 3-[2-methoxyethyl-[2-(4-methylpiperazin-1-yl)ethyl]amino]propanoate
CID 82892050
2-methoxyethyl 3-[3-(dimethylamino)propyl-[3-[2-[2-[2-[2-[3-[3-(dimethylamino)propyl-[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]amino]propanoate
CID 176880518
2-[3-[[3-[2-(4,4-dihexoxybutanoyloxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethyl 4,4-dihexoxybutanoate
CID 171658884
2-[2-[2-[2-[2-[2-[2-[2-[2-(2-octadecoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 3-(4-methylpiperazin-1-yl)propanoate
CID 90259776
2-(2-methoxyethoxy)ethyl 3-[6-[bis[3-[2-(2-ethenoxyethoxy)ethoxy]-3-oxopropyl]amino]hexyl-[3-[2-(2-ethenoxyethoxy)ethoxy]-3-oxopropyl]amino]propanoate
CID 156821481
methyl 3-[2-[4-[2-[bis(3-oxo-3-tridecoxypropyl)amino]ethyl]piperazin-1-yl]ethyl-(3-oxo-3-tridecoxypropyl)amino]propanoate
CID 90207701
1-O-methyl 4-O-[2-(4-methylpiperazin-1-yl)ethyl] butanedioate
CID 166761469
[2-[3-[3-[4-[3-[bis[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propyl]piperazin-1-yl]propyl-[3-[3-hexanoyloxy-2-(hexanoyloxymethyl)propoxy]-3-oxopropyl]amino]propanoyloxymethyl]-3-hexanoyloxypropyl] hexanoate
CID 174306068

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate?
The IUPAC name of 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate (CID 176880627) is 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate.
What is the SMILES notation for 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate?
The canonical SMILES for 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate is COCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOCCOCCOCCOC(=O)CCN(CCCN1CCN(C)CC1)CCC(=O)OCCOC.
What is the InChIKey of 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate?
The InChIKey is QTLKVYTUNZKFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H84N6O14/c1-45-19-23-49(24-20-45)13-5-11-47(15-7-41(51)61-37-28-56-4)16-9-43(53)63-39-35-59-32-30-58-31-33-60-36-40-64-44(54)10-18-48(12-6-14-50-25-21-46(2)22-26-50)17-8-42(52)62-38-34-57-29-27-55-3/h5-40H2,1-4H3.
What are the key properties of 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate?
2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate has a molecular weight of 921.18 g/mol, XLogP of -0.04, 41 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[[3-[2-[2-[2-[2-[3-[[3-[2-(2-methoxyethoxy)ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoyloxy]ethoxy]ethoxy]ethoxy]ethoxy]-3-oxopropyl]-[3-(4-methylpiperazin-1-yl)propyl]amino]propanoate is sourced from PubChem (CID 176880627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).