tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate

C102H152N12O62 — CID 160996418

IUPACtris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate
SMILESCCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.O=C(CC(=O)ON1C(=O)CCC1=O)NCCOCCOCCOCC(CO)(CO)CO.O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCCOCCOCC(COCCO)(COCCO)COCCO
InChIInChI=1S/C24H41NO15.C18H30N2O11.3C11H16N2O6.3C9H11NO6/c26-3-6-35-16-24(17-36-7-4-27,18-37-8-5-28)19-38-12-11-33-9-10-34-13-14-39-22(31)15-23(32)40-25-20(29)1-2-21(25)30;21-10-18(11-22,12-23)13-30-8-7-29-6-5-28-4-3-19-14(24)9-17(27)31-20-15(25)1-2-16(20)26;3*1-2-18-6-5-12-8(14)7-11(17)19-13-9(15)3-4-10(13)16;3*1-2-15-8(13)5-9(14)16-10-6(11)3-4-7(10)12/h26-28H,1-19H2;21-23H,1-13H2,(H,19,24);3*2-7H2,1H3,(H,12,14);3*2-5H2,1H3
InChIKeyTVHPBYRCRWTXRH-UHFFFAOYSA-N
MW2538.36 g/mol
LogP-9.25
Rot. Bonds76

About tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate

tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate (PubChem CID 160996418) has the molecular formula C102H152N12O62 and a molecular weight of 2538.36 g/mol. Its IUPAC name is tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate.

Molecular Properties

Compound Nametris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate
PubChem CID160996418
Molecular FormulaC102H152N12O62
Molecular Weight2538.36 g/mol
Exact Mass2536.91
IUPAC Nametris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate
SMILESCCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.O=C(CC(=O)ON1C(=O)CCC1=O)NCCOCCOCCOCC(CO)(CO)CO.O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCCOCCOCC(COCCO)(COCCO)COCCO
InChIInChI=1S/C24H41NO15.C18H30N2O11.3C11H16N2O6.3C9H11NO6/c26-3-6-35-16-24(17-36-7-4-27,18-37-8-5-28)19-38-12-11-33-9-10-34-13-14-39-22(31)15-23(32)40-25-20(29)1-2-21(25)30;21-10-18(11-22,12-23)13-30-8-7-29-6-5-28-4-3-19-14(24)9-17(27)31-20-15(25)1-2-16(20)26;3*1-2-18-6-5-12-8(14)7-11(17)19-13-9(15)3-4-10(13)16;3*1-2-15-8(13)5-9(14)16-10-6(11)3-4-7(10)12/h26-28H,1-19H2;21-23H,1-13H2,(H,19,24);3*2-7H2,1H3,(H,12,14);3*2-5H2,1H3
InChIKeyTVHPBYRCRWTXRH-UHFFFAOYSA-N
XLogP-9.25
TPSA963.18 Ų
H-Bond Donors10
H-Bond Acceptors62
Rotatable Bonds76
Heavy Atoms176
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002538.36
LogP ≤ 5-9.25
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate?
The IUPAC name of tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate (CID 160996418) is tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate.
What is the SMILES notation for tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate?
The canonical SMILES for tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate is CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.CCOCCNC(=O)CC(=O)ON1C(=O)CCC1=O.O=C(CC(=O)ON1C(=O)CCC1=O)NCCOCCOCCOCC(CO)(CO)CO.O=C(CC(=O)ON1C(=O)CCC1=O)OCCOCCOCCOCC(COCCO)(COCCO)COCCO.
What is the InChIKey of tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate?
The InChIKey is TVHPBYRCRWTXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41NO15.C18H30N2O11.3C11H16N2O6.3C9H11NO6/c26-3-6-35-16-24(17-36-7-4-27,18-37-8-5-28)19-38-12-11-33-9-10-34-13-14-39-22(31)15-23(32)40-25-20(29)1-2-21(25)30;21-10-18(11-22,12-23)13-30-8-7-29-6-5-28-4-3-19-14(24)9-17(27)31-20-15(25)1-2-16(20)26;3*1-2-18-6-5-12-8(14)7-11(17)19-13-9(15)3-4-10(13)16;3*1-2-15-8(13)5-9(14)16-10-6(11)3-4-7(10)12/h26-28H,1-19H2;21-23H,1-13H2,(H,19,24);3*2-7H2,1H3,(H,12,14);3*2-5H2,1H3.
What are the key properties of tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate?
tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate has a molecular weight of 2538.36 g/mol, XLogP of -9.25, 76 rotatable bonds, 10 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for tris((2,5-dioxopyrrolidin-1-yl) 3-(2-ethoxyethylamino)-3-oxopropanoate);tris(3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl propanedioate);(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[3-hydroxy-2,2-bis(hydroxymethyl)propoxy]ethoxy]ethoxy]ethylamino]-3-oxopropanoate;3-O-(2,5-dioxopyrrolidin-1-yl) 1-O-[2-[2-[2-[3-(2-hydroxyethoxy)-2,2-bis(2-hydroxyethoxymethyl)propoxy]ethoxy]ethoxy]ethyl] propanedioate is sourced from PubChem (CID 160996418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).