About N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide
N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide (PubChem CID 46222990) has the molecular formula C139H215N23O63S
and a molecular weight of 3248.41 g/mol. Its IUPAC name is N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide.
Frequently Asked Questions
What is the IUPAC name of N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide?
The IUPAC name of N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide (CID 46222990) is N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide.
What is the SMILES notation for N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide?
The canonical SMILES for N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide is O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)NCCCCCC(=O)NCCCOCCOCCOCCCNC(=O)c1cc(OCCNC(=O)c2cc(OCCNC(=O)CCc3cn(CCCO[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)cc(OCCNC(=O)CCc3cn(CCCO[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)c2)cc(OCCNC(=O)c2cc(OCCNC(=O)CCc3cn(CCCO[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)cc(OCCNC(=O)CCc3cn(CCCO[C@@H]4O[C@H](CO)[C@H](O[C@H]5O[C@H](CO)[C@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)nn3)c2)c1.
What is the InChIKey of N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide?
The InChIKey is SUPNWIQSHKKXPS-BYSSHWRKSA-N. The full InChI is InChI=1S/C139H215N23O63S/c163-65-88-104(177)108(181)116(189)135(214-88)222-124-92(69-167)218-131(120(193)112(124)185)210-38-8-32-159-61-77(151-155-159)15-19-99(173)142-26-42-204-81-54-75(55-82(58-81)205-43-27-143-100(174)20-16-78-62-160(156-152-78)33-9-39-211-132-121(194)113(186)125(93(70-168)219-132)223-136-117(190)109(182)105(178)89(66-164)215-136)129(198)147-30-46-208-85-52-74(128(197)146-25-7-37-202-49-51-203-50-48-201-36-6-24-141-97(171)13-2-1-5-23-140-98(172)14-4-3-12-96-103-87(73-226-96)149-139(200)150-103)53-86(60-85)209-47-31-148-130(199)76-56-83(206-44-28-144-101(175)21-17-79-63-161(157-153-79)34-10-40-212-133-122(195)114(187)126(94(71-169)220-133)224-137-118(191)110(183)106(179)90(67-165)216-137)59-84(57-76)207-45-29-145-102(176)22-18-80-64-162(158-154-80)35-11-41-213-134-123(196)115(188)127(95(72-170)221-134)225-138-119(192)111(184)107(180)91(68-166)217-138/h52-64,87-96,103-127,131-138,163-170,177-196H,1-51,65-73H2,(H,140,172)(H,141,171)(H,142,173)(H,143,174)(H,144,175)(H,145,176)(H,146,197)(H,147,198)(H,148,199)(H2,149,150,200)/t87-,88+,89+,90+,91+,92+,93+,94+,95+,96-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124-,125-,126-,127-,131+,132+,133+,134+,135+,136+,137+,138+/m0/s1.
What are the key properties of N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide?
N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide has a molecular weight of 3248.41 g/mol, XLogP of -16.62, 100 rotatable bonds, 39 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[3-[2-[2-[3-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoylamino]propoxy]ethoxy]ethoxy]propylcarbamoyl]-5-[2-[[3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzoyl]amino]ethoxy]phenoxy]ethyl]-3,5-bis[2-[3-[1-[3-[(2R,3R,4R,5R,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]triazol-4-yl]propanoylamino]ethoxy]benzamide is sourced from PubChem (CID 46222990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).