(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate

C146H251N17O66 — CID 167682990

IUPAC(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate
SMILESC[C@@H]1O[C@@H](OCCCC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CCCCNC(=O)CCCCC(=O)C[C@@H](CCCCNC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C146H251N17O66/c1-77-107(180)116(189)125(198)138(220-77)211-61-31-36-89(166)71-160(72-99(172)151-53-62-212-139-126(199)117(190)108(181)78(2)221-139)91(135(208)156-58-67-217-144-131(204)122(195)113(186)83(7)226-144)39-25-29-51-149-96(169)43-20-18-35-88(165)70-86(32-23-27-49-147-95(168)42-19-17-34-87(164)33-13-12-14-38-92(136(209)157-59-68-218-145-132(205)123(196)114(187)84(8)227-145)161(73-100(173)152-54-63-213-140-127(200)118(191)109(182)79(3)222-140)74-101(174)153-55-64-214-141-128(201)119(192)110(183)80(4)223-141)134(207)159-90(94(167)41-15-10-11-16-46-106(179)229-163-104(177)47-48-105(163)178)37-24-28-50-148-97(170)44-21-22-45-98(171)150-52-30-26-40-93(137(210)158-60-69-219-146-133(206)124(197)115(188)85(9)228-146)162(75-102(175)154-56-65-215-142-129(202)120(193)111(184)81(5)224-142)76-103(176)155-57-66-216-143-130(203)121(194)112(185)82(6)225-143/h77-86,90-93,107-133,138-146,180-206H,10-76H2,1-9H3,(H,147,168)(H,148,170)(H,149,169)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,208)(H,157,209)(H,158,210)(H,159,207)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,90-,91-,92-,93-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,138+,139+,140+,141+,142+,143+,144+,145+,146+/m0/s1
InChIKeyVUPVWVZRSBGNBO-NIZXKMAUSA-N
MW3300.67 g/mol
LogP-15.20
Rot. Bonds109

About (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate

(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate (PubChem CID 167682990) has the molecular formula C146H251N17O66 and a molecular weight of 3300.67 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate
PubChem CID167682990
Molecular FormulaC146H251N17O66
Molecular Weight3300.67 g/mol
Exact Mass3298.68
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate
SMILESC[C@@H]1O[C@@H](OCCCC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CCCCNC(=O)CCCCC(=O)C[C@@H](CCCCNC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O
InChIInChI=1S/C146H251N17O66/c1-77-107(180)116(189)125(198)138(220-77)211-61-31-36-89(166)71-160(72-99(172)151-53-62-212-139-126(199)117(190)108(181)78(2)221-139)91(135(208)156-58-67-217-144-131(204)122(195)113(186)83(7)226-144)39-25-29-51-149-96(169)43-20-18-35-88(165)70-86(32-23-27-49-147-95(168)42-19-17-34-87(164)33-13-12-14-38-92(136(209)157-59-68-218-145-132(205)123(196)114(187)84(8)227-145)161(73-100(173)152-54-63-213-140-127(200)118(191)109(182)79(3)222-140)74-101(174)153-55-64-214-141-128(201)119(192)110(183)80(4)223-141)134(207)159-90(94(167)41-15-10-11-16-46-106(179)229-163-104(177)47-48-105(163)178)37-24-28-50-148-97(170)44-21-22-45-98(171)150-52-30-26-40-93(137(210)158-60-69-219-146-133(206)124(197)115(188)85(9)228-146)162(75-102(175)154-56-65-215-142-129(202)120(193)111(184)81(5)224-142)76-103(176)155-57-66-216-143-130(203)121(194)112(185)82(6)225-143/h77-86,90-93,107-133,138-146,180-206H,10-76H2,1-9H3,(H,147,168)(H,148,170)(H,149,169)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,208)(H,157,209)(H,158,210)(H,159,207)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,90-,91-,92-,93-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,138+,139+,140+,141+,142+,143+,144+,145+,146+/m0/s1
InChIKeyVUPVWVZRSBGNBO-NIZXKMAUSA-N
XLogP-15.20
TPSA1232.33 Ų
H-Bond Donors40
H-Bond Acceptors69
Rotatable Bonds109
Heavy Atoms229
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003300.67
LogP ≤ 5-15.20
H-Bond Donors ≤ 540
H-Bond Acceptors ≤ 1069

Analyze (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate with MolForge

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Launch Full Analysis

Related Compounds

(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-2,6-bis[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexanoyl]amino]hexanoyl]amino]hexanoate
CID 118013662
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[[2-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 175889379
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-1,5-dioxo-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]pentan-2-yl]amino]-6-oxohexanoate
CID 164830245
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-1,4-dioxo-4-[[(5S)-6-oxo-5-[[2-oxo-2-(2-phenoxyethylamino)ethyl]-[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]-1-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]butan-2-yl]amino]-6-oxohexanoate
CID 176727031
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
CID 135338028
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-[[(8R)-6,11-dioxo-11-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]-8-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylcarbamoyl]undecyl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 153105675
(2,5-dioxopyrrolidin-1-yl) 6-oxo-9-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxynonanoate
CID 149182325
(2,5-dioxopyrrolidin-1-yl) (8R)-11-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]amino]-8-[[(4S,7R)-7-[[6-[bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]-6-oxohexyl]carbamoyl]-9-methyl-1,5-dioxo-1-[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]amino]hexyl]amino]decan-4-yl]carbamoyl]-6,11-dioxoundecanoate
CID 167664475
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[(2S)-5-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-1,5-dioxo-1-[[6-oxo-6-[[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]-6-oxohexanoate
CID 164830231
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[[(2S)-1,5-dioxo-1,5-bis[[6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]amino]pentan-2-yl]amino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 176727055
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]acetyl]amino]hexanoate
CID 159178908
(2,5-dioxopyrrolidin-1-yl) 6-[[(2S)-4-[5-[[2-[[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-1,4-dioxo-1-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]butan-2-yl]amino]-6-oxohexanoate
CID 146478198

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate (CID 167682990) is (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate is C[C@@H]1O[C@@H](OCCCC(=O)CN(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](CCCCNC(=O)CCCCC(=O)C[C@@H](CCCCNC(=O)CCCCC(=O)CCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)NCCCC[C@@H](C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)N(CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)CC(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)C(=O)CCCCCCC(=O)ON2C(=O)CCC2=O)C(=O)NCCO[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate?
The InChIKey is VUPVWVZRSBGNBO-NIZXKMAUSA-N. The full InChI is InChI=1S/C146H251N17O66/c1-77-107(180)116(189)125(198)138(220-77)211-61-31-36-89(166)71-160(72-99(172)151-53-62-212-139-126(199)117(190)108(181)78(2)221-139)91(135(208)156-58-67-217-144-131(204)122(195)113(186)83(7)226-144)39-25-29-51-149-96(169)43-20-18-35-88(165)70-86(32-23-27-49-147-95(168)42-19-17-34-87(164)33-13-12-14-38-92(136(209)157-59-68-218-145-132(205)123(196)114(187)84(8)227-145)161(73-100(173)152-54-63-213-140-127(200)118(191)109(182)79(3)222-140)74-101(174)153-55-64-214-141-128(201)119(192)110(183)80(4)223-141)134(207)159-90(94(167)41-15-10-11-16-46-106(179)229-163-104(177)47-48-105(163)178)37-24-28-50-148-97(170)44-21-22-45-98(171)150-52-30-26-40-93(137(210)158-60-69-219-146-133(206)124(197)115(188)85(9)228-146)162(75-102(175)154-56-65-215-142-129(202)120(193)111(184)81(5)224-142)76-103(176)155-57-66-216-143-130(203)121(194)112(185)82(6)225-143/h77-86,90-93,107-133,138-146,180-206H,10-76H2,1-9H3,(H,147,168)(H,148,170)(H,149,169)(H,150,171)(H,151,172)(H,152,173)(H,153,174)(H,154,175)(H,155,176)(H,156,208)(H,157,209)(H,158,210)(H,159,207)/t77-,78-,79-,80-,81-,82-,83-,84-,85-,86+,90-,91-,92-,93-,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125-,126-,127-,128-,129-,130-,131-,132-,133-,138+,139+,140+,141+,142+,143+,144+,145+,146+/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate?
(2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate has a molecular weight of 3300.67 g/mol, XLogP of -15.20, 109 rotatable bonds, 40 hydrogen bond donors, and 69 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (9S)-9-[[(2R)-2-[4-[[(12S)-12-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6,13-dioxo-13-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]tridecanoyl]amino]butyl]-4,9-dioxo-9-[[(5S)-6-oxo-5-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-5-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxypentyl]amino]-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]nonanoyl]amino]-13-[[6-[[(5S)-5-[bis[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]-6-oxohexanoyl]amino]-8-oxotridecanoate is sourced from PubChem (CID 167682990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).