(2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid

C91H136N18O42 — CID 138653860

About (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid

(2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (PubChem CID 138653860) has the molecular formula C91H136N18O42 and a molecular weight of 2154.17 g/mol. Its IUPAC name is (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
• PubChem CID: 138653860
• Molecular Formula: C91H136N18O42
• Molecular Weight: 2154.17 g/mol
• Exact Mass: 2152.91
• IUPAC Name: (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid
• SMILES: CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CCOC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C91H136N18O42/c1-50(110)92-75-83(144-62(13)122)79(140-58(9)118)71(20-26-132-54(5)114)148-88(75)133-35-31-128-27-22-106-43-66(96-100-106)39-104(40-67-44-107(101-97-67)23-28-129-32-36-134-89-76(93-51(2)111)84(145-63(14)123)80(141-59(10)119)72(149-89)47-137-55(6)115)21-18-17-19-70(87(126)127)105(41-68-45-108(102-98-68)24-29-130-33-37-135-90-77(94-52(3)112)85(146-64(15)124)81(142-60(11)120)73(150-90)48-138-56(7)116)42-69-46-109(103-99-69)25-30-131-34-38-136-91-78(95-53(4)113)86(147-65(16)125)82(143-61(12)121)74(151-91)49-139-57(8)117/h43-46,70-86,88-91H,17-42,47-49H2,1-16H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,126,127)/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,88+,89+,90+,91+/m0/s1
• InChIKey: IBYSYVOFMDUNDP-JFPMMVSVSA-N
• XLogP: -3.47
• TPSA: 709.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 55
• Rotatable Bonds: 64
• Heavy Atoms: 151
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2154.17
LogP ≤ 5	-3.47
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid (CID 138653860) is (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is CC(=O)N[C@H]1[C@H](OCCOCCn2cc(CN(CCCC[C@@H](C(=O)O)N(Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)Cc3cn(CCOCCO[C@@H]4O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4NC(C)=O)nn3)nn2)O[C@H](CCOC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

The InChIKey is IBYSYVOFMDUNDP-JFPMMVSVSA-N. The full InChI is InChI=1S/C91H136N18O42/c1-50(110)92-75-83(144-62(13)122)79(140-58(9)118)71(20-26-132-54(5)114)148-88(75)133-35-31-128-27-22-106-43-66(96-100-106)39-104(40-67-44-107(101-97-67)23-28-129-32-36-134-89-76(93-51(2)111)84(145-63(14)123)80(141-59(10)119)72(149-89)47-137-55(6)115)21-18-17-19-70(87(126)127)105(41-68-45-108(102-98-68)24-29-130-33-37-135-90-77(94-52(3)112)85(146-64(15)124)81(142-60(11)120)73(150-90)48-138-56(7)116)42-69-46-109(103-99-69)25-30-131-34-38-136-91-78(95-53(4)113)86(147-65(16)125)82(143-61(12)121)74(151-91)49-139-57(8)117/h43-46,70-86,88-91H,17-42,47-49H2,1-16H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,126,127)/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,88+,89+,90+,91+/m0/s1.

What are the key properties of (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid?

(2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid has a molecular weight of 2154.17 g/mol, XLogP of -3.47, 64 rotatable bonds, 5 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[1-[2-[2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(2-acetyloxyethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]-2-[bis[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethoxy]ethyl]triazol-4-yl]methyl]amino]hexanoic acid is sourced from PubChem (CID 138653860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).