(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride

C134H233Cl2N37O57S3 — CID 158721595

IUPAC(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride
SMILESCC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)NCCS)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.Cl.Cl.NCCSSCCN
InChIInChI=1S/C66H112N18O28S.C64H107N17O29.C4H12N2S2.2ClH/c1-38-54(92)55(93)46(34-85)109-63(38)105-22-18-101-16-12-82-31-44(73-77-82)32-84(50-33-83(78-74-50)13-17-104-21-25-108-66-53(70-41(4)91)61(99)58(96)49(37-88)112-66)45(62(100)67-8-26-113)7-5-6-9-79(27-42-29-80(75-71-42)10-14-102-19-23-106-64-51(68-39(2)89)59(97)56(94)47(35-86)110-64)28-43-30-81(76-72-43)11-15-103-20-24-107-65-52(69-40(3)90)60(98)57(95)48(36-87)111-65;1-36-52(89)53(90)44(32-82)107-61(36)103-21-17-99-15-11-79-29-42(70-74-79)30-81(48-31-80(75-71-48)12-16-102-20-24-106-64-51(67-39(4)88)59(96)56(93)47(35-85)110-64)43(60(97)98)7-5-6-8-76(25-40-27-77(72-68-40)9-13-100-18-22-104-62-49(65-37(2)86)57(94)54(91)45(33-83)108-62)26-41-28-78(73-69-41)10-14-101-19-23-105-63-50(66-38(3)87)58(95)55(92)46(34-84)109-63;5-1-3-7-8-4-2-6;;/h29-31,33,38,45-49,51-61,63-66,85-88,92-99,113H,5-28,32,34-37H2,1-4H3,(H,67,100)(H,68,89)(H,69,90)(H,70,91);27-29,31,36,43-47,49-59,61-64,82-85,89-96H,5-26,30,32-35H2,1-4H3,(H,65,86)(H,66,87)(H,67,88)(H,97,98);1-6H2;2*1H/t38-,45+,46-,47-,48-,49-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,63-,64-,65-,66-;36-,43+,44-,45-,46-,47-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,61-,62-,63-,64-;;;/m11.../s1
InChIKeyFWIXVXXGFRVILP-ILLQAHRDSA-N
MW3441.65 g/mol
LogP-18.06
Rot. Bonds105

About (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride

(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride (PubChem CID 158721595) has the molecular formula C134H233Cl2N37O57S3 and a molecular weight of 3441.65 g/mol. Its IUPAC name is (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride
PubChem CID158721595
Molecular FormulaC134H233Cl2N37O57S3
Molecular Weight3441.65 g/mol
Exact Mass3438.50
IUPAC Name(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride
SMILESCC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)NCCS)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.Cl.Cl.NCCSSCCN
InChIInChI=1S/C66H112N18O28S.C64H107N17O29.C4H12N2S2.2ClH/c1-38-54(92)55(93)46(34-85)109-63(38)105-22-18-101-16-12-82-31-44(73-77-82)32-84(50-33-83(78-74-50)13-17-104-21-25-108-66-53(70-41(4)91)61(99)58(96)49(37-88)112-66)45(62(100)67-8-26-113)7-5-6-9-79(27-42-29-80(75-71-42)10-14-102-19-23-106-64-51(68-39(2)89)59(97)56(94)47(35-86)110-64)28-43-30-81(76-72-43)11-15-103-20-24-107-65-52(69-40(3)90)60(98)57(95)48(36-87)111-65;1-36-52(89)53(90)44(32-82)107-61(36)103-21-17-99-15-11-79-29-42(70-74-79)30-81(48-31-80(75-71-48)12-16-102-20-24-106-64-51(67-39(4)88)59(96)56(93)47(35-85)110-64)43(60(97)98)7-5-6-8-76(25-40-27-77(72-68-40)9-13-100-18-22-104-62-49(65-37(2)86)57(94)54(91)45(33-83)108-62)26-41-28-78(73-69-41)10-14-101-19-23-105-63-50(66-38(3)87)58(95)55(92)46(34-84)109-63;5-1-3-7-8-4-2-6;;/h29-31,33,38,45-49,51-61,63-66,85-88,92-99,113H,5-28,32,34-37H2,1-4H3,(H,67,100)(H,68,89)(H,69,90)(H,70,91);27-29,31,36,43-47,49-59,61-64,82-85,89-96H,5-26,30,32-35H2,1-4H3,(H,65,86)(H,66,87)(H,67,88)(H,97,98);1-6H2;2*1H/t38-,45+,46-,47-,48-,49-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,63-,64-,65-,66-;36-,43+,44-,45-,46-,47-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,61-,62-,63-,64-;;;/m11.../s1
InChIKeyFWIXVXXGFRVILP-ILLQAHRDSA-N
XLogP-18.06
TPSA1258.72 Ų
H-Bond Donors35
H-Bond Acceptors89
Rotatable Bonds105
Heavy Atoms233
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003441.65
LogP ≤ 5-18.06
H-Bond Donors ≤ 535
H-Bond Acceptors ≤ 1089

Analyze (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride
CID 157422568
(2S)-2-[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide
CID 118244730
N-[(2R,3R,4R,5R,6R)-2-[2-[2-[4-[[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-7,7-dimethyl-6-oxooctyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130325567
N-[(2R,3R,4R,5R,6R)-2-[2-[2-[4-[[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-7,7-dimethyl-6-oxooctyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 130325566
(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(1-propyltriazol-4-yl)methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
CID 90071533
N-(2-aminoethyl)-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanamide
CID 123485069
N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5R)-5-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-(2-hydroxyethyl)triazol-4-yl]methyl]amino]-6-oxoheptyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 146384387
N-[2-[2-[2-[4-[[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[(5S)-5-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexyl]amino]methyl]triazol-1-yl]ethoxy]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 126713898
(2S)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[4-acetyl-3,5-dihydroxy-6-(hydroxymethyl)morpholin-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
CID 130192866
CID 161395866
CID 161395866
N-[(2R,3R,4R,5R,6R)-2-[5-[4-[[[(5R)-5-[bis[[1-[5-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]-7,7-dimethyl-6-oxooctyl]-[[1-[5-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxypentyl]triazol-4-yl]methyl]amino]methyl]triazol-1-yl]pentoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 167705941
(2R)-2-[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[5-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]-2H-triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-[2-(pyridin-2-yldisulfanyl)ethyl]hexanamide
CID 153310910

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride?
The IUPAC name of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride (CID 158721595) is (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride.
What is the SMILES notation for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride?
The canonical SMILES for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride is CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)NCCS)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4C)nn3)c3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](CO)[C@H](O)[C@H](O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CO)[C@H](O)[C@@H]1O.Cl.Cl.NCCSSCCN.
What is the InChIKey of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride?
The InChIKey is FWIXVXXGFRVILP-ILLQAHRDSA-N. The full InChI is InChI=1S/C66H112N18O28S.C64H107N17O29.C4H12N2S2.2ClH/c1-38-54(92)55(93)46(34-85)109-63(38)105-22-18-101-16-12-82-31-44(73-77-82)32-84(50-33-83(78-74-50)13-17-104-21-25-108-66-53(70-41(4)91)61(99)58(96)49(37-88)112-66)45(62(100)67-8-26-113)7-5-6-9-79(27-42-29-80(75-71-42)10-14-102-19-23-106-64-51(68-39(2)89)59(97)56(94)47(35-86)110-64)28-43-30-81(76-72-43)11-15-103-20-24-107-65-52(69-40(3)90)60(98)57(95)48(36-87)111-65;1-36-52(89)53(90)44(32-82)107-61(36)103-21-17-99-15-11-79-29-42(70-74-79)30-81(48-31-80(75-71-48)12-16-102-20-24-106-64-51(67-39(4)88)59(96)56(93)47(35-85)110-64)43(60(97)98)7-5-6-8-76(25-40-27-77(72-68-40)9-13-100-18-22-104-62-49(65-37(2)86)57(94)54(91)45(33-83)108-62)26-41-28-78(73-69-41)10-14-101-19-23-105-63-50(66-38(3)87)58(95)55(92)46(34-84)109-63;5-1-3-7-8-4-2-6;;/h29-31,33,38,45-49,51-61,63-66,85-88,92-99,113H,5-28,32,34-37H2,1-4H3,(H,67,100)(H,68,89)(H,69,90)(H,70,91);27-29,31,36,43-47,49-59,61-64,82-85,89-96H,5-26,30,32-35H2,1-4H3,(H,65,86)(H,66,87)(H,67,88)(H,97,98);1-6H2;2*1H/t38-,45+,46-,47-,48-,49-,51-,52-,53-,54-,55+,56+,57+,58+,59-,60-,61-,63-,64-,65-,66-;36-,43+,44-,45-,46-,47-,49-,50-,51-,52-,53+,54+,55+,56+,57-,58-,59-,61-,62-,63-,64-;;;/m11.../s1.
What are the key properties of (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride?
(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride has a molecular weight of 3441.65 g/mol, XLogP of -18.06, 105 rotatable bonds, 35 hydrogen bond donors, and 89 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid;(2S)-2-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]-[[1-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-methyloxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-6-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-N-(2-sulfanylethyl)hexanamide;2-(2-aminoethyldisulfanyl)ethanamine;dihydrochloride is sourced from PubChem (CID 158721595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).