ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate

C45H88N4O16 — CID 58436351

IUPACethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCCN(CCC)CC(O)COCC(COCC(O)CN(CCC)CCC)(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)COCC(O)CN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C45H88N4O16/c1-9-17-46(18-10-2)21-37(50)29-58-33-45(34-59-30-38(51)22-47(19-11-3)20-12-4,35-60-31-39(52)23-48(25-41(54)62-13-5)26-42(55)63-14-6)36-61-32-40(53)24-49(27-43(56)64-15-7)28-44(57)65-16-8/h37-40,50-53H,9-36H2,1-8H3
InChIKeyDQWQAZATPSXRLE-UHFFFAOYSA-N
MW941.21 g/mol
LogP0.58
Rot. Bonds44

About ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate

ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate (PubChem CID 58436351) has the molecular formula C45H88N4O16 and a molecular weight of 941.21 g/mol. Its IUPAC name is ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate
PubChem CID58436351
Molecular FormulaC45H88N4O16
Molecular Weight941.21 g/mol
Exact Mass940.62
IUPAC Nameethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate
SMILESCCCN(CCC)CC(O)COCC(COCC(O)CN(CCC)CCC)(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)COCC(O)CN(CC(=O)OCC)CC(=O)OCC
InChIInChI=1S/C45H88N4O16/c1-9-17-46(18-10-2)21-37(50)29-58-33-45(34-59-30-38(51)22-47(19-11-3)20-12-4,35-60-31-39(52)23-48(25-41(54)62-13-5)26-42(55)63-14-6)36-61-32-40(53)24-49(27-43(56)64-15-7)28-44(57)65-16-8/h37-40,50-53H,9-36H2,1-8H3
InChIKeyDQWQAZATPSXRLE-UHFFFAOYSA-N
XLogP0.58
TPSA236.00 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds44
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.21
LogP ≤ 50.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate with MolForge

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Related Compounds

ethyl 2-[(3-ethoxy-2-hydroxypropyl)-propylamino]acetate
CID 63932802
propyl 2-[[3-[bis(2-oxo-2-propoxyethyl)amino]-2-hydroxypropyl]-(2-oxo-2-propoxyethyl)amino]acetate
CID 91698004
1-[bis(2-hydroxyethyl)amino]-3-[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 129270703
ethyl 3-hydroxy-4-[[2-(methylamino)-2-oxoethyl]-propylamino]butanoate
CID 82770317
1-[bis(2-hydroxyethyl)amino]-3-[2-[[3-[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis(2-hydroxyethyl)amino]-2-hydroxypropoxy]methyl]propoxy]methyl]-2-[3-[bis(2-hydroxyethyl)amino]propoxymethyl]-3-propoxypropoxy]propan-2-ol
CID 129270890
1-[bis(2-hydroxyethyl)amino]-3-ethoxypropan-2-ol
CID 63932330
ethyl 2-[5-hydroxypentyl(propyl)amino]acetate
CID 62229761
1-(2-amino-2-methylpropoxy)-3-[bis(2-hydroxyethyl)amino]propan-2-ol
CID 88894374
1-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-3-[3-[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]-2,2-bis[[3-[bis[2-(4-methylpentan-2-ylideneamino)ethyl]amino]-2-hydroxypropoxy]methyl]propoxy]propan-2-ol
CID 58436345
ethyl 2-[propyl-[2-(trifluoromethylsulfanyl)ethyl]amino]acetate
CID 116617418
ethyl 2-[[2-oxo-2-(propylamino)ethyl]-propylamino]acetate
CID 60965392
methyl 4-[(2-ethoxy-2-oxoethyl)-propylamino]butanoate
CID 62027143

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The IUPAC name of ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate (CID 58436351) is ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate.
What is the SMILES notation for ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The canonical SMILES for ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate is CCCN(CCC)CC(O)COCC(COCC(O)CN(CCC)CCC)(COCC(O)CN(CC(=O)OCC)CC(=O)OCC)COCC(O)CN(CC(=O)OCC)CC(=O)OCC.
What is the InChIKey of ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
The InChIKey is DQWQAZATPSXRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H88N4O16/c1-9-17-46(18-10-2)21-37(50)29-58-33-45(34-59-30-38(51)22-47(19-11-3)20-12-4,35-60-31-39(52)23-48(25-41(54)62-13-5)26-42(55)63-14-6)36-61-32-40(53)24-49(27-43(56)64-15-7)28-44(57)65-16-8/h37-40,50-53H,9-36H2,1-8H3.
What are the key properties of ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate?
ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate has a molecular weight of 941.21 g/mol, XLogP of 0.58, 44 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-[[3-[bis(2-ethoxy-2-oxoethyl)amino]-2-hydroxypropoxy]methyl]-3-[3-(dipropylamino)-2-hydroxypropoxy]-2-[[3-(dipropylamino)-2-hydroxypropoxy]methyl]propoxy]-2-hydroxypropyl]-(2-ethoxy-2-oxoethyl)amino]acetate is sourced from PubChem (CID 58436351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).