ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate

C20H39N3O7 — CID 58019737

IUPACethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCCN)CCCNC(=O)CCOCCOCCOC
InChIInChI=1S/C20H39N3O7/c1-3-30-20(26)7-6-19(25)23(11-4-9-21)12-5-10-22-18(24)8-13-28-16-17-29-15-14-27-2/h3-17,21H2,1-2H3,(H,22,24)
InChIKeyOHFFCNUDSLVVKX-UHFFFAOYSA-N
MW433.55 g/mol
LogP0.08
Rot. Bonds20

About ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate

ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate (PubChem CID 58019737) has the molecular formula C20H39N3O7 and a molecular weight of 433.55 g/mol. Its IUPAC name is ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate
PubChem CID58019737
Molecular FormulaC20H39N3O7
Molecular Weight433.55 g/mol
Exact Mass433.28
IUPAC Nameethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate
SMILESCCOC(=O)CCC(=O)N(CCCN)CCCNC(=O)CCOCCOCCOC
InChIInChI=1S/C20H39N3O7/c1-3-30-20(26)7-6-19(25)23(11-4-9-21)12-5-10-22-18(24)8-13-28-16-17-29-15-14-27-2/h3-17,21H2,1-2H3,(H,22,24)
InChIKeyOHFFCNUDSLVVKX-UHFFFAOYSA-N
XLogP0.08
TPSA129.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.55
LogP ≤ 50.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[butyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]-4-oxobutanoate;3-[2-(2-methoxyethoxy)ethoxy]-N-methylpropanamide
CID 158129479
N',N'-bis(3-aminopropyl)-N-[3-[3-[[4-[bis(3-aminopropyl)amino]-4-oxobutanoyl]amino]propyl-(4-oxopentanoyl)amino]propyl]butanediamide;ethane
CID 143837667
N-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propyl]-3-ethoxypropanamide
CID 140926568
N-(3-aminopropyl)-N-(2-methoxyethyl)-3-propoxypropanamide
CID 63287771
4-amino-N-[3-(2-methoxyethoxy)propyl]butanamide;hydrochloride
CID 119273607
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 4-(didecylamino)-4-oxobutanoate
CID 176758965
2-[2-(2-methoxyethoxy)ethoxy]ethyl 4-[di(tetradecyl)amino]-4-oxobutanoate
CID 176758962
ethyl 4-[3-(diethylamino)propylamino]-4-oxobutanoate
CID 60638277
3-aminopropyl 3-[3-[2-[2-[2-(ethoxycarbonylamino)ethoxy]ethoxy]ethoxy]propanoylamino]propanoate
CID 175882329
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-butylpropanamide
CID 171850519
3-[2-[2-[3-[2-[2-[3-[2-(3-ethoxy-3-oxopropoxy)ethoxy]propanoylamino]ethylamino]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]propanoic acid
CID 170353848
3-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-propylpropanamide
CID 176761961

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate?
The IUPAC name of ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate (CID 58019737) is ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate.
What is the SMILES notation for ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate?
The canonical SMILES for ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate is CCOC(=O)CCC(=O)N(CCCN)CCCNC(=O)CCOCCOCCOC.
What is the InChIKey of ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate?
The InChIKey is OHFFCNUDSLVVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H39N3O7/c1-3-30-20(26)7-6-19(25)23(11-4-9-21)12-5-10-22-18(24)8-13-28-16-17-29-15-14-27-2/h3-17,21H2,1-2H3,(H,22,24).
What are the key properties of ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate?
ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate has a molecular weight of 433.55 g/mol, XLogP of 0.08, 20 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-aminopropyl-[3-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]propyl]amino]-4-oxobutanoate is sourced from PubChem (CID 58019737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).