pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate

C167H223N15O72 — CID 162077923

IUPACpentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(NC(=O)O[C@@H]2OCC(O)[C@H](O)[C@H]2O)c(OCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN2C(=O)C=CC2=O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C39H57N3O16.C32H45N3O13.C32H43N3O11.C30H41N3O11.C29H37N3O11.5CO2/c1-39(2,3)38(51)57-24-26-6-7-30(58-37-36(50)35(49)29(44)25-56-37)28(23-26)41-32(46)10-13-40-31(45)12-16-53-18-20-55-22-21-54-19-17-52-15-4-5-27(43)11-14-42-33(47)8-9-34(42)48;1-32(2,3)30(42)47-18-20-8-9-21(34-31(43)48-29-28(41)27(40)22(36)19-46-29)23(17-20)45-16-15-44-14-12-33-24(37)7-5-4-6-13-35-25(38)10-11-26(35)39;1-32(2,3)31(43)44-17-7-8-20-10-11-23(46-30-29(42)28(41)22(36)19-45-30)21(18-20)34-25(38)14-15-33-24(37)9-5-4-6-16-35-26(39)12-13-27(35)40;1-30(2,3)29(41)43-16-18-8-9-21(44-28-27(40)26(39)20(34)17-42-28)19(15-18)32-23(36)12-13-31-22(35)7-5-4-6-14-33-24(37)10-11-25(33)38;1-29(2,3)28(40)41-14-4-5-17-6-7-20(43-27-26(39)25(38)19(33)16-42-27)18(15-17)31-22(35)10-12-30-21(34)11-13-32-23(36)8-9-24(32)37;5*2-1-3/h6-9,23,29,35-37,44,49-50H,4-5,10-22,24-25H2,1-3H3,(H,40,45)(H,41,46);8-11,17,22,27-29,36,40-41H,4-7,12-16,18-19H2,1-3H3,(H,33,37)(H,34,43);7-8,10-13,18,22,28-30,36,41-42H,4-6,9,14-17,19H2,1-3H3,(H,33,37)(H,34,38);8-11,15,20,26-28,34,39-40H,4-7,12-14,16-17H2,1-3H3,(H,31,35)(H,32,36);4-9,15,19,25-27,33,38-39H,10-14,16H2,1-3H3,(H,30,34)(H,31,35);;;;;/b;;8-7+;;5-4+;;;;;/t29-,35+,36-,37+;22?,27-,28+,29-;22-,28+,29-,30+;20-,26+,27-,28+;19-,25+,26-,27+;;;;;/m10111...../s1
InChIKeyZBYIPBHOHUCVQI-YFZMVILKSA-N
MW3592.65 g/mol
LogP-0.57
Rot. Bonds85

About pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate

pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate (PubChem CID 162077923) has the molecular formula C167H223N15O72 and a molecular weight of 3592.65 g/mol. Its IUPAC name is pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Namepentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
PubChem CID162077923
Molecular FormulaC167H223N15O72
Molecular Weight3592.65 g/mol
Exact Mass3590.42
IUPAC Namepentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(NC(=O)O[C@@H]2OCC(O)[C@H](O)[C@H]2O)c(OCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN2C(=O)C=CC2=O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O
InChIInChI=1S/C39H57N3O16.C32H45N3O13.C32H43N3O11.C30H41N3O11.C29H37N3O11.5CO2/c1-39(2,3)38(51)57-24-26-6-7-30(58-37-36(50)35(49)29(44)25-56-37)28(23-26)41-32(46)10-13-40-31(45)12-16-53-18-20-55-22-21-54-19-17-52-15-4-5-27(43)11-14-42-33(47)8-9-34(42)48;1-32(2,3)30(42)47-18-20-8-9-21(34-31(43)48-29-28(41)27(40)22(36)19-46-29)23(17-20)45-16-15-44-14-12-33-24(37)7-5-4-6-13-35-25(38)10-11-26(35)39;1-32(2,3)31(43)44-17-7-8-20-10-11-23(46-30-29(42)28(41)22(36)19-45-30)21(18-20)34-25(38)14-15-33-24(37)9-5-4-6-16-35-26(39)12-13-27(35)40;1-30(2,3)29(41)43-16-18-8-9-21(44-28-27(40)26(39)20(34)17-42-28)19(15-18)32-23(36)12-13-31-22(35)7-5-4-6-14-33-24(37)10-11-25(33)38;1-29(2,3)28(40)41-14-4-5-17-6-7-20(43-27-26(39)25(38)19(33)16-42-27)18(15-17)31-22(35)10-12-30-21(34)11-13-32-23(36)8-9-24(32)37;5*2-1-3/h6-9,23,29,35-37,44,49-50H,4-5,10-22,24-25H2,1-3H3,(H,40,45)(H,41,46);8-11,17,22,27-29,36,40-41H,4-7,12-16,18-19H2,1-3H3,(H,33,37)(H,34,43);7-8,10-13,18,22,28-30,36,41-42H,4-6,9,14-17,19H2,1-3H3,(H,33,37)(H,34,38);8-11,15,20,26-28,34,39-40H,4-7,12-14,16-17H2,1-3H3,(H,31,35)(H,32,36);4-9,15,19,25-27,33,38-39H,10-14,16H2,1-3H3,(H,30,34)(H,31,35);;;;;/b;;8-7+;;5-4+;;;;;/t29-,35+,36-,37+;22?,27-,28+,29-;22-,28+,29-,30+;20-,26+,27-,28+;19-,25+,26-,27+;;;;;/m10111...../s1
InChIKeyZBYIPBHOHUCVQI-YFZMVILKSA-N
XLogP-0.57
TPSA1248.30 Ų
H-Bond Donors25
H-Bond Acceptors72
Rotatable Bonds85
Heavy Atoms254
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003592.65
LogP ≤ 5-0.57
H-Bond Donors ≤ 525
H-Bond Acceptors ≤ 1072

Analyze pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(2S,3S,4S,5R,6S)-6-[[4-(2,2-dimethylpropanoyloxymethyl)-2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenyl]carbamoyloxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-(2,2-dimethylpropanoyloxymethyl)-2-[3-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid;(2S,3S,4S,5R,6S)-6-[4-[3-(2,2-dimethylpropanoyloxy)propyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 161130305
[3-[3-[3-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909389
[(E)-3-[3-[3-[[(2R)-6-(2,5-dioxopyrrol-1-yl)-2-methyl-4-oxohexanoyl]amino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate
CID 157133170
(2S,3S,4S,5R,6S)-6-[4-[(E)-3-(2,2-dimethylpropanoyloxy)prop-1-enyl]-2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 121386791
(2R)-2-[2-[2-[[3-[5-(2,2-dimethylpropanoyloxymethyl)-2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyanilino]-3-oxopropyl]amino]-2-oxoethoxy]ethylcarbamoyl]-6-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]-4-oxohexane-1-sulfonic acid;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 160806211
[3-[3-(6-ethenylsulfonylhexanoylamino)propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 140909401
[4-[11-(2,5-dioxopyrrol-1-yl)-6-oxoundecyl]-2-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 158945743
(3S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-(ethylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 122596605
bis(carbon dioxide);[3-(5,5-dimethylhexanoylamino)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[3-(2,2-dimethylpropyl)-4-[(2R,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate
CID 159923877
(3S,4S,5R,6S)-6-[4-(acetyloxymethyl)-2-[3-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]propanoylamino]phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 155043289
(2S,4S,6S)-6-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyloxymethyl]phenoxy]-4-hydroxyoxane-2-carboxylic acid
CID 166711416
(2R,3R,4R,5S,6R)-6-[2-[[10-(2,5-dioxopyrrol-1-yl)-5-oxodecanoyl]amino]-4-(methylcarbamoyloxymethyl)phenoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 158478430

Frequently Asked Questions

What is the IUPAC name of pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?
The IUPAC name of pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate (CID 162077923) is pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate.
What is the SMILES notation for pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?
The canonical SMILES for pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(NC(=O)O[C@@H]2OCC(O)[C@H](O)[C@H]2O)c(OCCOCCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCCCCN2C(=O)C=CC2=O)c1.CC(C)(C)C(=O)OCc1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCCC(=O)CCN2C(=O)C=CC2=O)c1.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.
What is the InChIKey of pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?
The InChIKey is ZBYIPBHOHUCVQI-YFZMVILKSA-N. The full InChI is InChI=1S/C39H57N3O16.C32H45N3O13.C32H43N3O11.C30H41N3O11.C29H37N3O11.5CO2/c1-39(2,3)38(51)57-24-26-6-7-30(58-37-36(50)35(49)29(44)25-56-37)28(23-26)41-32(46)10-13-40-31(45)12-16-53-18-20-55-22-21-54-19-17-52-15-4-5-27(43)11-14-42-33(47)8-9-34(42)48;1-32(2,3)30(42)47-18-20-8-9-21(34-31(43)48-29-28(41)27(40)22(36)19-46-29)23(17-20)45-16-15-44-14-12-33-24(37)7-5-4-6-13-35-25(38)10-11-26(35)39;1-32(2,3)31(43)44-17-7-8-20-10-11-23(46-30-29(42)28(41)22(36)19-45-30)21(18-20)34-25(38)14-15-33-24(37)9-5-4-6-16-35-26(39)12-13-27(35)40;1-30(2,3)29(41)43-16-18-8-9-21(44-28-27(40)26(39)20(34)17-42-28)19(15-18)32-23(36)12-13-31-22(35)7-5-4-6-14-33-24(37)10-11-25(33)38;1-29(2,3)28(40)41-14-4-5-17-6-7-20(43-27-26(39)25(38)19(33)16-42-27)18(15-17)31-22(35)10-12-30-21(34)11-13-32-23(36)8-9-24(32)37;5*2-1-3/h6-9,23,29,35-37,44,49-50H,4-5,10-22,24-25H2,1-3H3,(H,40,45)(H,41,46);8-11,17,22,27-29,36,40-41H,4-7,12-16,18-19H2,1-3H3,(H,33,37)(H,34,43);7-8,10-13,18,22,28-30,36,41-42H,4-6,9,14-17,19H2,1-3H3,(H,33,37)(H,34,38);8-11,15,20,26-28,34,39-40H,4-7,12-14,16-17H2,1-3H3,(H,31,35)(H,32,36);4-9,15,19,25-27,33,38-39H,10-14,16H2,1-3H3,(H,30,34)(H,31,35);;;;;/b;;8-7+;;5-4+;;;;;/t29-,35+,36-,37+;22?,27-,28+,29-;22-,28+,29-,30+;20-,26+,27-,28+;19-,25+,26-,27+;;;;;/m10111...../s1.
What are the key properties of pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate?
pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate has a molecular weight of 3592.65 g/mol, XLogP of -0.57, 85 rotatable bonds, 25 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for pentakis(carbon dioxide);[3-[2-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethoxy]ethoxy]-4-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxycarbonylamino]phenyl]methyl 2,2-dimethylpropanoate;[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate;[3-[3-[3-[2-[2-[2-[6-(2,5-dioxopyrrol-1-yl)-4-oxohexoxy]ethoxy]ethoxy]ethoxy]propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl 2,2-dimethylpropanoate;[(E)-3-[3-[3-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]propanoylamino]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]prop-2-enyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 162077923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).