N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide

C91H148N16O36S2 — CID 118510999

About N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide

N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide (PubChem CID 118510999) has the molecular formula C91H148N16O36S2 and a molecular weight of 2106.40 g/mol. Its IUPAC name is N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide.

Molecular Properties

• Compound Name: N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide
• PubChem CID: 118510999
• Molecular Formula: C91H148N16O36S2
• Molecular Weight: 2106.40 g/mol
• Exact Mass: 2104.97
• IUPAC Name: N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCCCNC(=O)CCCCCOC4OCC(NC(=O)CCCCCSSc5ccccn5)CO4)nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C91H148N16O36S2/c1-64(108)94-75-78(114)81(117)89(61-138-84(75)141-89)58-129-43-40-126-37-34-123-31-28-120-25-21-105-47-67(99-102-105)50-132-55-88(56-133-51-68-48-106(103-100-68)22-26-121-29-32-124-35-38-127-41-44-130-59-90-62-139-85(142-90)76(95-65(2)109)79(115)82(90)118,57-134-52-69-49-107(104-101-69)23-27-122-30-33-125-36-39-128-42-45-131-60-91-63-140-86(143-91)77(96-66(3)110)80(116)83(91)119)98-73(113)17-7-4-11-19-92-71(111)15-8-5-13-24-135-87-136-53-70(54-137-87)97-72(112)16-9-6-14-46-144-145-74-18-10-12-20-93-74/h10,12,18,20,47-49,70,75-87,114-119H,4-9,11,13-17,19,21-46,50-63H2,1-3H3,(H,92,111)(H,94,108)(H,95,109)(H,96,110)(H,97,112)(H,98,113)/t70?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87?,89+,90+,91+/m1/s1
• InChIKey: QSPZEHBWXNTXJE-QOPBLLRXSA-N
• XLogP: -3.01
• TPSA: 622.52 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 48
• Rotatable Bonds: 80
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2106.40
LogP ≤ 5	-3.01
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The IUPAC name of N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide (CID 118510999) is N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide.

What is the SMILES notation for N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The canonical SMILES for N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@@H](O)[C@H]6O)nn4)NC(=O)CCCCCNC(=O)CCCCCOC4OCC(NC(=O)CCCCCSSc5ccccn5)CO4)nn3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

The InChIKey is QSPZEHBWXNTXJE-QOPBLLRXSA-N. The full InChI is InChI=1S/C91H148N16O36S2/c1-64(108)94-75-78(114)81(117)89(61-138-84(75)141-89)58-129-43-40-126-37-34-123-31-28-120-25-21-105-47-67(99-102-105)50-132-55-88(56-133-51-68-48-106(103-100-68)22-26-121-29-32-124-35-38-127-41-44-130-59-90-62-139-85(142-90)76(95-65(2)109)79(115)82(90)118,57-134-52-69-49-107(104-101-69)23-27-122-30-33-125-36-39-128-42-45-131-60-91-63-140-86(143-91)77(96-66(3)110)80(116)83(91)119)98-73(113)17-7-4-11-19-92-71(111)15-8-5-13-24-135-87-136-53-70(54-137-87)97-72(112)16-9-6-14-46-144-145-74-18-10-12-20-93-74/h10,12,18,20,47-49,70,75-87,114-119H,4-9,11,13-17,19,21-46,50-63H2,1-3H3,(H,92,111)(H,94,108)(H,95,109)(H,96,110)(H,97,112)(H,98,113)/t70?,75-,76-,77-,78-,79-,80-,81-,82-,83-,84+,85+,86+,87?,89+,90+,91+/m1/s1.

What are the key properties of N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide?

N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide has a molecular weight of 2106.40 g/mol, XLogP of -3.01, 80 rotatable bonds, 12 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,3R,4R,5S)-4-acetamido-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]-6-[6-[[5-[6-(pyridin-2-yldisulfanyl)hexanoylamino]-1,3-dioxan-2-yl]oxy]hexanoylamino]hexanamide is sourced from PubChem (CID 118510999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).