(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

C167H225N17O73 — CID 161130305

IUPAC(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
SMILESCC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)O)[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)OCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](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]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C39H56N4O18.C33H45N3O15.C33H45N3O13.C32H42N4O14.C30H37N3O13/c1-39(2,3)38(54)59-23-24-4-5-26(60-37-34(51)32(49)33(50)35(61-37)36(52)53)25(22-24)42-29(46)8-11-40-28(45)10-14-55-16-18-57-20-21-58-19-17-56-15-12-41-27(44)9-13-43-30(47)6-7-31(43)48;1-33(2,3)31(45)49-18-19-8-9-20(35-32(46)51-30-27(42)25(40)26(41)28(50-30)29(43)44)21(17-19)48-16-15-47-14-12-34-22(37)7-5-4-6-13-36-23(38)10-11-24(36)39;1-33(2,3)32(46)47-17-7-8-19-10-11-21(48-31-28(43)26(41)27(42)29(49-31)30(44)45)20(18-19)35-23(38)14-15-34-22(37)9-5-4-6-16-36-24(39)12-13-25(36)40;1-32(2,3)30(46)48-16-17-8-9-18(35-31(47)50-29-26(43)24(41)25(42)27(49-29)28(44)45)19(15-17)34-21(38)12-13-33-20(37)7-5-4-6-14-36-22(39)10-11-23(36)40;1-30(2,3)29(43)44-14-4-5-16-6-7-18(45-28-25(40)23(38)24(39)26(46-28)27(41)42)17(15-16)32-20(35)10-12-31-19(34)11-13-33-21(36)8-9-22(33)37/h4-7,22,32-35,37,49-51H,8-21,23H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)(H,52,53);8-11,17,25-28,30,40-42H,4-7,12-16,18H2,1-3H3,(H,34,37)(H,35,46)(H,43,44);10-13,18,26-29,31,41-43H,4-9,14-17H2,1-3H3,(H,34,37)(H,35,38)(H,44,45);8-11,15,24-27,29,41-43H,4-7,12-14,16H2,1-3H3,(H,33,37)(H,34,38)(H,35,47)(H,44,45);4-9,15,23-26,28,38-40H,10-14H2,1-3H3,(H,31,34)(H,32,35)(H,41,42)/b;;;;5-4+/t32-,33-,34+,35-,37+;25-,26-,27+,28-,30-;26-,27-,28+,29-,31+;24-,25-,26+,27-,29-;23-,24-,25+,26-,28+/m00000/s1
InChIKeyUMBZPVDTTSBCOK-IUTBNKIRSA-N
MW3638.68 g/mol
LogP-1.53
Rot. Bonds90

About (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

(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 (PubChem CID 161130305) has the molecular formula C167H225N17O73 and a molecular weight of 3638.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID161130305
Molecular FormulaC167H225N17O73
Molecular Weight3638.68 g/mol
Exact Mass3636.44
IUPAC Name(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
SMILESCC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)O)[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)OCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](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]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)c1
InChIInChI=1S/C39H56N4O18.C33H45N3O15.C33H45N3O13.C32H42N4O14.C30H37N3O13/c1-39(2,3)38(54)59-23-24-4-5-26(60-37-34(51)32(49)33(50)35(61-37)36(52)53)25(22-24)42-29(46)8-11-40-28(45)10-14-55-16-18-57-20-21-58-19-17-56-15-12-41-27(44)9-13-43-30(47)6-7-31(43)48;1-33(2,3)31(45)49-18-19-8-9-20(35-32(46)51-30-27(42)25(40)26(41)28(50-30)29(43)44)21(17-19)48-16-15-47-14-12-34-22(37)7-5-4-6-13-36-23(38)10-11-24(36)39;1-33(2,3)32(46)47-17-7-8-19-10-11-21(48-31-28(43)26(41)27(42)29(49-31)30(44)45)20(18-19)35-23(38)14-15-34-22(37)9-5-4-6-16-36-24(39)12-13-25(36)40;1-32(2,3)30(46)48-16-17-8-9-18(35-31(47)50-29-26(43)24(41)25(42)27(49-29)28(44)45)19(15-17)34-21(38)12-13-33-20(37)7-5-4-6-14-36-22(39)10-11-23(36)40;1-30(2,3)29(43)44-14-4-5-16-6-7-18(45-28-25(40)23(38)24(39)26(46-28)27(41)42)17(15-16)32-20(35)10-12-31-19(34)11-13-33-21(36)8-9-22(33)37/h4-7,22,32-35,37,49-51H,8-21,23H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)(H,52,53);8-11,17,25-28,30,40-42H,4-7,12-16,18H2,1-3H3,(H,34,37)(H,35,46)(H,43,44);10-13,18,26-29,31,41-43H,4-9,14-17H2,1-3H3,(H,34,37)(H,35,38)(H,44,45);8-11,15,24-27,29,41-43H,4-7,12-14,16H2,1-3H3,(H,33,37)(H,34,38)(H,35,47)(H,44,45);4-9,15,23-26,28,38-40H,10-14H2,1-3H3,(H,31,34)(H,32,35)(H,41,42)/b;;;;5-4+/t32-,33-,34+,35-,37+;25-,26-,27+,28-,30-;26-,27-,28+,29-,31+;24-,25-,26+,27-,29-;23-,24-,25+,26-,28+/m00000/s1
InChIKeyUMBZPVDTTSBCOK-IUTBNKIRSA-N
XLogP-1.53
TPSA1305.23 Ų
H-Bond Donors32
H-Bond Acceptors68
Rotatable Bonds90
Heavy Atoms257
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003638.68
LogP ≤ 5-1.53
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1068

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)(C)C(=O)OC/C=C/c1ccc(O[C@@H]2O[C@H](C(=O)O)[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)OCCCc1ccc(O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[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(NC(=O)O[C@@H]2O[C@H](C(=O)O)[C@@H](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]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)c(NC(=O)CCNC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)c1.
What is the InChIKey of (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?
The InChIKey is UMBZPVDTTSBCOK-IUTBNKIRSA-N. The full InChI is InChI=1S/C39H56N4O18.C33H45N3O15.C33H45N3O13.C32H42N4O14.C30H37N3O13/c1-39(2,3)38(54)59-23-24-4-5-26(60-37-34(51)32(49)33(50)35(61-37)36(52)53)25(22-24)42-29(46)8-11-40-28(45)10-14-55-16-18-57-20-21-58-19-17-56-15-12-41-27(44)9-13-43-30(47)6-7-31(43)48;1-33(2,3)31(45)49-18-19-8-9-20(35-32(46)51-30-27(42)25(40)26(41)28(50-30)29(43)44)21(17-19)48-16-15-47-14-12-34-22(37)7-5-4-6-13-36-23(38)10-11-24(36)39;1-33(2,3)32(46)47-17-7-8-19-10-11-21(48-31-28(43)26(41)27(42)29(49-31)30(44)45)20(18-19)35-23(38)14-15-34-22(37)9-5-4-6-16-36-24(39)12-13-25(36)40;1-32(2,3)30(46)48-16-17-8-9-18(35-31(47)50-29-26(43)24(41)25(42)27(49-29)28(44)45)19(15-17)34-21(38)12-13-33-20(37)7-5-4-6-14-36-22(39)10-11-23(36)40;1-30(2,3)29(43)44-14-4-5-16-6-7-18(45-28-25(40)23(38)24(39)26(46-28)27(41)42)17(15-16)32-20(35)10-12-31-19(34)11-13-33-21(36)8-9-22(33)37/h4-7,22,32-35,37,49-51H,8-21,23H2,1-3H3,(H,40,45)(H,41,44)(H,42,46)(H,52,53);8-11,17,25-28,30,40-42H,4-7,12-16,18H2,1-3H3,(H,34,37)(H,35,46)(H,43,44);10-13,18,26-29,31,41-43H,4-9,14-17H2,1-3H3,(H,34,37)(H,35,38)(H,44,45);8-11,15,24-27,29,41-43H,4-7,12-14,16H2,1-3H3,(H,33,37)(H,34,38)(H,35,47)(H,44,45);4-9,15,23-26,28,38-40H,10-14H2,1-3H3,(H,31,34)(H,32,35)(H,41,42)/b;;;;5-4+/t32-,33-,34+,35-,37+;25-,26-,27+,28-,30-;26-,27-,28+,29-,31+;24-,25-,26+,27-,29-;23-,24-,25+,26-,28+/m00000/s1.
What are the key properties of (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?
(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 has a molecular weight of 3638.68 g/mol, XLogP of -1.53, 90 rotatable bonds, 32 hydrogen bond donors, and 68 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 161130305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).