3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate

C28H52N2O12 — CID 58978516

IUPAC3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
SMILESCOCCCOCCCOCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOCCCOCCCOC
InChIInChI=1S/C28H52N2O12/c1-35-11-3-13-37-15-5-17-39-19-7-21-41-27(33)23-25(31)29-9-10-30-26(32)24-28(34)42-22-8-20-40-18-6-16-38-14-4-12-36-2/h3-24H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyHWOVREUHKRUXKX-UHFFFAOYSA-N
MW608.73 g/mol
LogP0.79
Rot. Bonds31

About 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate

3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate (PubChem CID 58978516) has the molecular formula C28H52N2O12 and a molecular weight of 608.73 g/mol. Its IUPAC name is 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate.

Molecular Properties

Compound Name3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
PubChem CID58978516
Molecular FormulaC28H52N2O12
Molecular Weight608.73 g/mol
Exact Mass608.35
IUPAC Name3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
SMILESCOCCCOCCCOCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOCCCOCCCOC
InChIInChI=1S/C28H52N2O12/c1-35-11-3-13-37-15-5-17-39-19-7-21-41-27(33)23-25(31)29-9-10-30-26(32)24-28(34)42-22-8-20-40-18-6-16-38-14-4-12-36-2/h3-24H2,1-2H3,(H,29,31)(H,30,32)
InChIKeyHWOVREUHKRUXKX-UHFFFAOYSA-N
XLogP0.79
TPSA166.18 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds31
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.73
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

2-methoxyethyl 3-[2-[[3-[2-(2-ethenoxyethoxy)ethoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate
CID 58882686
2-[2-[3-[2-[(3-methoxy-3-oxopropanoyl)amino]ethylamino]-3-oxopropanoyl]oxyethoxy]ethyl 2-methylprop-2-enoate
CID 58882709
ethane;3-(4-methoxybutoxy)-N-[2-(methylamino)ethyl]propanamide
CID 153398683
2-(2-aminoethoxy)-N-[3-(2-methoxyethoxy)propyl]acetamide
CID 79473525
N-[4-(3-methoxypropoxy)butyl]acetamide
CID 134356384
3-methoxypropyl 3-oxopropanoate
CID 144975882
methyl 3-oxo-3-[2-(4-oxopentoxy)ethylamino]propanoate
CID 58159450
2-amino-N-[2-[3-(2-methoxyethoxy)propylamino]-2-oxoethyl]acetamide
CID 61274452
4-[4-(3-oxobutanoyloxy)butoxy]butyl 3-oxobutanoate
CID 19862823
3-(2-methoxyethoxy)propyl 2-methoxyethyl carbonate
CID 87247503
1-methoxy-3-[3-(3-methoxypropoxy)propoxy]propane
CID 6432627
2-(2-methoxyethoxy)-N-(3-methoxypropyl)acetamide
CID 103601588

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate?
The IUPAC name of 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate (CID 58978516) is 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate.
What is the SMILES notation for 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate?
The canonical SMILES for 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate is COCCCOCCCOCCCOC(=O)CC(=O)NCCNC(=O)CC(=O)OCCCOCCCOCCCOC.
What is the InChIKey of 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate?
The InChIKey is HWOVREUHKRUXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H52N2O12/c1-35-11-3-13-37-15-5-17-39-19-7-21-41-27(33)23-25(31)29-9-10-30-26(32)24-28(34)42-22-8-20-40-18-6-16-38-14-4-12-36-2/h3-24H2,1-2H3,(H,29,31)(H,30,32).
What are the key properties of 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate?
3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate has a molecular weight of 608.73 g/mol, XLogP of 0.79, 31 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-methoxypropoxy)propoxy]propyl 3-[2-[[3-[3-[3-(3-methoxypropoxy)propoxy]propoxy]-3-oxopropanoyl]amino]ethylamino]-3-oxopropanoate is sourced from PubChem (CID 58978516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).