(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid

C144H252F3N13O79 — CID 54582312

IUPAC(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)NC(CC(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C144H252F3N13O79/c145-144(146,147)143(215)156-43-23-13-14-34-84(173)157-69(51-90(179)180)128(212)158-68(127(211)153-42-25-16-33-71(130(214)155-41-22-6-12-31-49-221-136-120(210)108(198)126(83(67-172)233-136)239-142-114(204)102(192)96(186)77(61-166)227-142)160(54-88(177)151-37-19-3-9-28-46-218-133-117(207)105(195)123(80(64-169)230-133)236-139-111(201)99(189)93(183)74(58-163)224-139)55-89(178)152-38-20-4-10-29-47-219-134-118(208)106(196)124(81(65-170)231-134)237-140-112(202)100(190)94(184)75(59-164)225-140)50-85(174)148-39-24-15-32-70(129(213)154-40-21-5-11-30-48-220-135-119(209)107(197)125(82(66-171)232-135)238-141-113(203)101(191)95(185)76(60-165)226-141)159(52-86(175)149-35-17-1-7-26-44-216-131-115(205)103(193)121(78(62-167)228-131)234-137-109(199)97(187)91(181)72(56-161)222-137)53-87(176)150-36-18-2-8-27-45-217-132-116(206)104(194)122(79(63-168)229-132)235-138-110(200)98(188)92(182)73(57-162)223-138/h68-83,91-126,131-142,161-172,181-210H,1-67H2,(H,148,174)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,211)(H,154,213)(H,155,214)(H,156,215)(H,157,173)(H,158,212)(H,179,180)/t68?,69-,70?,71?,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102?,103+,104?,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,131?,132?,133?,134?,135?,136?,137-,138-,139-,140-,141-,142-/m0/s1
InChIKeyYQFZYYRBMMQOJE-SUBJIYSPSA-N
MW3486.61 g/mol
LogP-25.12
Rot. Bonds108

About (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid

(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid (PubChem CID 54582312) has the molecular formula C144H252F3N13O79 and a molecular weight of 3486.61 g/mol. Its IUPAC name is (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid.

Molecular Properties

Compound Name(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid
PubChem CID54582312
Molecular FormulaC144H252F3N13O79
Molecular Weight3486.61 g/mol
Exact Mass3484.61
IUPAC Name(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid
SMILESO=C(O)C[C@H](NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)NC(CC(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
InChIInChI=1S/C144H252F3N13O79/c145-144(146,147)143(215)156-43-23-13-14-34-84(173)157-69(51-90(179)180)128(212)158-68(127(211)153-42-25-16-33-71(130(214)155-41-22-6-12-31-49-221-136-120(210)108(198)126(83(67-172)233-136)239-142-114(204)102(192)96(186)77(61-166)227-142)160(54-88(177)151-37-19-3-9-28-46-218-133-117(207)105(195)123(80(64-169)230-133)236-139-111(201)99(189)93(183)74(58-163)224-139)55-89(178)152-38-20-4-10-29-47-219-134-118(208)106(196)124(81(65-170)231-134)237-140-112(202)100(190)94(184)75(59-164)225-140)50-85(174)148-39-24-15-32-70(129(213)154-40-21-5-11-30-48-220-135-119(209)107(197)125(82(66-171)232-135)238-141-113(203)101(191)95(185)76(60-165)226-141)159(52-86(175)149-35-17-1-7-26-44-216-131-115(205)103(193)121(78(62-167)228-131)234-137-109(199)97(187)91(181)72(56-161)222-137)53-87(176)150-36-18-2-8-27-45-217-132-116(206)104(194)122(79(63-168)229-132)235-138-110(200)98(188)92(182)73(57-162)223-138/h68-83,91-126,131-142,161-172,181-210H,1-67H2,(H,148,174)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,211)(H,154,213)(H,155,214)(H,156,215)(H,157,173)(H,158,212)(H,179,180)/t68?,69-,70?,71?,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102?,103+,104?,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,131?,132?,133?,134?,135?,136?,137-,138-,139-,140-,141-,142-/m0/s1
InChIKeyYQFZYYRBMMQOJE-SUBJIYSPSA-N
XLogP-25.12
TPSA1435.06 Ų
H-Bond Donors54
H-Bond Acceptors80
Rotatable Bonds108
Heavy Atoms239
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003486.61
LogP ≤ 5-25.12
H-Bond Donors ≤ 554
H-Bond Acceptors ≤ 1080

Analyze (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[[(2S)-3-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-1-(octylamino)-1-oxopropan-2-yl]amino]-6-oxohexanoic acid
CID 139777881
N,N'-bis[(2S)-1,4-bis[3-[(2R,3R,4R,5S,6R)-3-acetamido-4-hydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropylamino]-1,4-dioxobutan-2-yl]hexanediamide
CID 127036599
(2S)-2-[[(2S)-2,6-bis[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoyl]amino]-6-[5-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]hexanoic acid
CID 10748630
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide
CID 157445448
(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
N-[4-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxybutyl]hexadecanamide
CID 100939598
N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-16-oxooctadecanamide;N-[(5S)-5-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-6-oxo-6-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]hexyl]-6-oxooctanamide;4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N,N'-bis[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide;4-[(3S)-2,6-dioxo-3-(pentadecanoylamino)octyl]-4-[3-oxo-3-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]propyl]-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]-N'-[2-[(3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]octanediamide
CID 162012792
(2S)-N'-[(3S)-7-amino-2-oxoheptan-3-yl]-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8-oxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]tridecanediamide;methane
CID 161102078
(2R)-2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]-8,13-dioxo-N-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethyl]pentadecanamide
CID 159847511
N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;tris(N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide)
CID 161194150
N-[(5S)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[(5R)-6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide;N-[6-oxo-5-[5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanoylamino]heptyl]-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentanamide
CID 159616515
2,6-bis[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-N-[6-[5-[(2R,4R,5R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentanoylamino]-1-[[6-(3-methoxypropylamino)-6-oxohexyl]amino]-1-oxohexan-2-yl]hexanamide
CID 165000939

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid?
The IUPAC name of (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid (CID 54582312) is (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid.
What is the SMILES notation for (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid?
The canonical SMILES for (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid is O=C(O)C[C@H](NC(=O)CCCCCNC(=O)C(F)(F)F)C(=O)NC(CC(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)C(O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)C(=O)NCCCCC(C(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)C(O)[C@H]2O)[C@H](O)[C@H]1O)N(CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)CC(=O)NCCCCCCOC1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O.
What is the InChIKey of (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid?
The InChIKey is YQFZYYRBMMQOJE-SUBJIYSPSA-N. The full InChI is InChI=1S/C144H252F3N13O79/c145-144(146,147)143(215)156-43-23-13-14-34-84(173)157-69(51-90(179)180)128(212)158-68(127(211)153-42-25-16-33-71(130(214)155-41-22-6-12-31-49-221-136-120(210)108(198)126(83(67-172)233-136)239-142-114(204)102(192)96(186)77(61-166)227-142)160(54-88(177)151-37-19-3-9-28-46-218-133-117(207)105(195)123(80(64-169)230-133)236-139-111(201)99(189)93(183)74(58-163)224-139)55-89(178)152-38-20-4-10-29-47-219-134-118(208)106(196)124(81(65-170)231-134)237-140-112(202)100(190)94(184)75(59-164)225-140)50-85(174)148-39-24-15-32-70(129(213)154-40-21-5-11-30-48-220-135-119(209)107(197)125(82(66-171)232-135)238-141-113(203)101(191)95(185)76(60-165)226-141)159(52-86(175)149-35-17-1-7-26-44-216-131-115(205)103(193)121(78(62-167)228-131)234-137-109(199)97(187)91(181)72(56-161)222-137)53-87(176)150-36-18-2-8-27-45-217-132-116(206)104(194)122(79(63-168)229-132)235-138-110(200)98(188)92(182)73(57-162)223-138/h68-83,91-126,131-142,161-172,181-210H,1-67H2,(H,148,174)(H,149,175)(H,150,176)(H,151,177)(H,152,178)(H,153,211)(H,154,213)(H,155,214)(H,156,215)(H,157,173)(H,158,212)(H,179,180)/t68?,69-,70?,71?,72+,73+,74+,75+,76+,77+,78+,79+,80+,81+,82+,83+,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102?,103+,104?,105+,106+,107+,108+,109+,110+,111+,112+,113+,114+,115+,116+,117+,118+,119+,120+,121+,122+,123+,124+,125+,126+,131?,132?,133?,134?,135?,136?,137-,138-,139-,140-,141-,142-/m0/s1.
What are the key properties of (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid?
(3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid has a molecular weight of 3486.61 g/mol, XLogP of -25.12, 108 rotatable bonds, 54 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[[1,4-bis[[5-[bis[2-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-2-oxoethyl]amino]-6-[6-[(3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyhexylamino]-6-oxohexyl]amino]-1,4-dioxobutan-2-yl]amino]-4-oxo-3-[6-[(2,2,2-trifluoroacetyl)amino]hexanoylamino]butanoic acid is sourced from PubChem (CID 54582312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).