2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione

C75H118N4O31 — CID 159866055

IUPAC2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione
SMILESC=CC(=O)OCC(C)OC(=O)CCN(CCO)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.C=CC(=O)OCC(C)OC(=O)CCN(CCOC(=O)CCC(C)=O)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.O=C1CCC(=O)O1
InChIInChI=1S/C38H60N2O15.C33H54N2O13.C4H4O3/c1-8-11-18-39(19-14-35(45)51-26-29(5)53-33(43)10-3)20-15-36(46)52-27-31(7)55-38(48)17-22-40(23-24-49-34(44)13-12-28(4)41)21-16-37(47)54-30(6)25-50-32(42)9-2;1-7-10-15-34(16-11-30(39)44-23-25(4)46-29(38)9-3)17-12-31(40)45-24-27(6)48-33(42)14-19-35(20-21-36)18-13-32(41)47-26(5)22-43-28(37)8-2;5-3-1-2-4(6)7-3/h9-10,29-31H,2-3,8,11-27H2,1,4-7H3;8-9,25-27,36H,2-3,7,10-24H2,1,4-6H3;1-2H2
InChIKeyNRSWMWQDMUMHOP-UHFFFAOYSA-N
MW1571.77 g/mol
LogP4.25
Rot. Bonds60

About 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione

2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione (PubChem CID 159866055) has the molecular formula C75H118N4O31 and a molecular weight of 1571.77 g/mol. Its IUPAC name is 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione.

Molecular Properties

Compound Name2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione
PubChem CID159866055
Molecular FormulaC75H118N4O31
Molecular Weight1571.77 g/mol
Exact Mass1570.78
IUPAC Name2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione
SMILESC=CC(=O)OCC(C)OC(=O)CCN(CCO)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.C=CC(=O)OCC(C)OC(=O)CCN(CCOC(=O)CCC(C)=O)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.O=C1CCC(=O)O1
InChIInChI=1S/C38H60N2O15.C33H54N2O13.C4H4O3/c1-8-11-18-39(19-14-35(45)51-26-29(5)53-33(43)10-3)20-15-36(46)52-27-31(7)55-38(48)17-22-40(23-24-49-34(44)13-12-28(4)41)21-16-37(47)54-30(6)25-50-32(42)9-2;1-7-10-15-34(16-11-30(39)44-23-25(4)46-29(38)9-3)17-12-31(40)45-24-27(6)48-33(42)14-19-35(20-21-36)18-13-32(41)47-26(5)22-43-28(37)8-2;5-3-1-2-4(6)7-3/h9-10,29-31H,2-3,8,11-27H2,1,4-7H3;8-9,25-27,36H,2-3,7,10-24H2,1,4-6H3;1-2H2
InChIKeyNRSWMWQDMUMHOP-UHFFFAOYSA-N
XLogP4.25
TPSA435.53 Ų
H-Bond Donors1
H-Bond Acceptors35
Rotatable Bonds60
Heavy Atoms110
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001571.77
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1035

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione with MolForge

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Related Compounds

2-(dioctadecylamino)ethyl 3-[2-[[3-[2-(dioctadecylamino)ethoxy]-3-oxopropyl]-(2-hydroxyethyl)amino]ethyl-(2-hydroxyethyl)amino]propanoate
CID 168851339
(3-acetyloxy-2-prop-2-enoyloxypropyl) 3-[2-[bis[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]ethyl-[3-[2,3-di(prop-2-enoyloxy)propoxy]-3-oxopropyl]amino]propanoate
CID 140919836
4-oxo-4-[(2R)-2-prop-2-enoyloxypropoxy]butanoic acid
CID 134236430
methane;2-prop-2-enoyloxypropyl prop-2-enoate
CID 161351901
2-(dihexylamino)ethyl prop-2-enoate
CID 54463333
propyl 3-[butyl-(3-oxo-3-propoxypropyl)amino]propanoate
CID 58040528
4-O-[2-[(8-heptadecan-9-yloxy-8-oxooctyl)-(2-hydroxyethyl)amino]ethyl] 1-O-undecyl butanedioate
CID 167427672
butyl 3-prop-2-enoyloxybutanoate
CID 90254320
2-dodecanoyloxypropyl dodecanoate;ethane-1,2-diol
CID 87063295
bis[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;cyclohexane-1,4-dicarboxylic acid;4-(2-hydroxyethyl)phenol;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;1-O-[2-(4-hydroxyphenyl)ethyl] 4-O-(2-prop-2-enoyloxypropyl) butanedioate;1-hydroxypropan-2-yl prop-2-enoate;2-hydroxypropyl prop-2-enoate;methanesulfonyl chloride;oxolane-2,5-dione;4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoic acid;1-O-[2-[4-[1-[4-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenoxy]carbonylcyclohexyl]ethenoxy]phenyl]ethyl] 4-O-(1-prop-2-enoyloxypropan-2-yl) butanedioate;4-O-[4-[2-[4-oxo-4-(1-prop-2-enoyloxypropan-2-yloxy)butanoyl]oxyethyl]phenyl] 1-O-[4-[2-[4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoyl]oxyethyl]phenyl] cyclohexane-1,4-dicarboxylate;4-oxo-4-(2-prop-2-enoyloxypropoxy)butanoic acid;thionyl dichloride
CID 159400623
butane-1,4-diol;2-octanoyloxypropyl octanoate
CID 160752917
[(2E,8Z)-6-ethenyl-11-prop-2-enoyloxyundeca-2,8-dienyl] 3-[3-[bis(2-hydroxyethyl)amino]propyl-(3-oxobutyl)amino]propanoate
CID 59404383

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione?
The IUPAC name of 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione (CID 159866055) is 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione.
What is the SMILES notation for 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione?
The canonical SMILES for 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione is C=CC(=O)OCC(C)OC(=O)CCN(CCO)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.C=CC(=O)OCC(C)OC(=O)CCN(CCOC(=O)CCC(C)=O)CCC(=O)OC(C)COC(=O)CCN(CCCC)CCC(=O)OCC(C)OC(=O)C=C.O=C1CCC(=O)O1.
What is the InChIKey of 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione?
The InChIKey is NRSWMWQDMUMHOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H60N2O15.C33H54N2O13.C4H4O3/c1-8-11-18-39(19-14-35(45)51-26-29(5)53-33(43)10-3)20-15-36(46)52-27-31(7)55-38(48)17-22-40(23-24-49-34(44)13-12-28(4)41)21-16-37(47)54-30(6)25-50-32(42)9-2;1-7-10-15-34(16-11-30(39)44-23-25(4)46-29(38)9-3)17-12-31(40)45-24-27(6)48-33(42)14-19-35(20-21-36)18-13-32(41)47-26(5)22-43-28(37)8-2;5-3-1-2-4(6)7-3/h9-10,29-31H,2-3,8,11-27H2,1,4-7H3;8-9,25-27,36H,2-3,7,10-24H2,1,4-6H3;1-2H2.
What are the key properties of 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione?
2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione has a molecular weight of 1571.77 g/mol, XLogP of 4.25, 60 rotatable bonds, 1 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoyloxy]propan-2-yloxy]-3-oxopropyl]-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]ethyl 4-oxopentanoate;2-[3-[2-hydroxyethyl-[3-oxo-3-(1-prop-2-enoyloxypropan-2-yloxy)propyl]amino]propanoyloxy]propyl 3-[butyl-[3-oxo-3-(2-prop-2-enoyloxypropoxy)propyl]amino]propanoate;oxolane-2,5-dione is sourced from PubChem (CID 159866055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).