(2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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

C91H138N18O41 — CID 140862394

About (2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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 140862394) has the molecular formula C91H138N18O41 and a molecular weight of 2140.19 g/mol. Its IUPAC name is (2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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: 140862394
• Molecular Formula: C91H138N18O41
• Molecular Weight: 2140.19 g/mol
• Exact Mass: 2138.93
• IUPAC Name: (2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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)C)[C@H]4NC(C)=O)nn3)nn2)O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C91H138N18O41/c1-50(2)139-83-75(92-51(3)110)88(147-71(46-135-55(7)114)79(83)140-59(11)118)131-34-30-127-26-22-106-42-66(96-100-106)38-104(39-67-43-107(101-97-67)23-27-128-31-35-132-89-76(93-52(4)111)84(144-63(15)122)80(141-60(12)119)72(148-89)47-136-56(8)115)21-19-18-20-70(87(125)126)105(40-68-44-108(102-98-68)24-28-129-32-36-133-90-77(94-53(5)112)85(145-64(16)123)81(142-61(13)120)73(149-90)48-137-57(9)116)41-69-45-109(103-99-69)25-29-130-33-37-134-91-78(95-54(6)113)86(146-65(17)124)82(143-62(14)121)74(150-91)49-138-58(10)117/h42-45,50,70-86,88-91H,18-41,46-49H2,1-17H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,125,126)/t70-,71+,72+,73+,74+,75+,76+,77+,78+,79-,80-,81-,82-,83+,84+,85+,86+,88+,89+,90+,91+/m0/s1
• InChIKey: GOZQXUMPUGQVNA-JFPMMVSVSA-N
• XLogP: -3.00
• TPSA: 692.31 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 54
• Rotatable Bonds: 64
• Heavy Atoms: 150
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2140.19
LogP ≤ 5	-3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	54

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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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 140862394) is (2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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)C)[C@H]4NC(C)=O)nn3)nn2)O[C@H](COC(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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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 GOZQXUMPUGQVNA-JFPMMVSVSA-N. The full InChI is InChI=1S/C91H138N18O41/c1-50(2)139-83-75(92-51(3)110)88(147-71(46-135-55(7)114)79(83)140-59(11)118)131-34-30-127-26-22-106-42-66(96-100-106)38-104(39-67-43-107(101-97-67)23-27-128-31-35-132-89-76(93-52(4)111)84(144-63(15)122)80(141-60(12)119)72(148-89)47-136-56(8)115)21-19-18-20-70(87(125)126)105(40-68-44-108(102-98-68)24-28-129-32-36-133-90-77(94-53(5)112)85(145-64(16)123)81(142-61(13)120)73(149-90)48-137-57(9)116)41-69-45-109(103-99-69)25-29-130-33-37-134-91-78(95-54(6)113)86(146-65(17)124)82(143-62(14)121)74(150-91)49-138-58(10)117/h42-45,50,70-86,88-91H,18-41,46-49H2,1-17H3,(H,92,110)(H,93,111)(H,94,112)(H,95,113)(H,125,126)/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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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 2140.19 g/mol, XLogP of -3.00, 64 rotatable bonds, 5 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-[[1-[2-[2-[(2R,3R,4R,5R,6R)-3-acetamido-5-acetyloxy-6-(acetyloxymethyl)-4-propan-2-yloxyoxan-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 140862394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).