N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide

C93H150N14O36S2 — CID 160719411

About N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide

N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide (PubChem CID 160719411) has the molecular formula C93H150N14O36S2 and a molecular weight of 2104.42 g/mol. Its IUPAC name is N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide.

Molecular Properties

• Compound Name: N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide
• PubChem CID: 160719411
• Molecular Formula: C93H150N14O36S2
• Molecular Weight: 2104.42 g/mol
• Exact Mass: 2102.98
• IUPAC Name: N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide
• SMILES: CC(=O)NC1[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)CCCCCCC(=O)CCCCCOC4OCC(CC(=O)CCCCCSSc5ccccn5)CO4)nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C93H150N14O36S2/c1-66(108)95-77-80(114)83(117)91(63-138-86(77)141-91)60-129-44-41-126-38-35-123-32-29-120-26-22-105-49-70(99-102-105)54-132-57-90(58-133-55-71-50-106(103-100-71)23-27-121-30-33-124-36-39-127-42-45-130-61-92-64-139-87(142-92)78(96-67(2)109)81(115)84(92)118,59-134-56-72-51-107(104-101-72)24-28-122-31-34-125-37-40-128-43-46-131-62-93-65-140-88(143-93)79(97-68(3)110)82(116)85(93)119)98-75(113)19-11-5-4-8-16-73(111)17-9-6-14-25-135-89-136-52-69(53-137-89)48-74(112)18-10-7-15-47-144-145-76-20-12-13-21-94-76/h12-13,20-21,49-51,69,77-89,114-119H,4-11,14-19,22-48,52-65H2,1-3H3,(H,95,108)(H,96,109)(H,97,110)(H,98,113)/t69?,77-,78-,79?,80-,81-,82-,83-,84-,85-,86+,87+,88+,89?,91+,92+,93+/m1/s1
• InChIKey: RSXBDVJNLGTICZ-GTXZPYOGSA-N
• XLogP: -0.69
• TPSA: 598.46 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 48
• Rotatable Bonds: 82
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2104.42
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	10
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-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide?

The IUPAC name of N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide (CID 160719411) is N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide.

What is the SMILES notation for N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide?

The canonical SMILES for N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide is CC(=O)NC1[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)CCCCCCC(=O)CCCCCOC4OCC(CC(=O)CCCCCSSc5ccccn5)CO4)nn3)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide?

The InChIKey is RSXBDVJNLGTICZ-GTXZPYOGSA-N. The full InChI is InChI=1S/C93H150N14O36S2/c1-66(108)95-77-80(114)83(117)91(63-138-86(77)141-91)60-129-44-41-126-38-35-123-32-29-120-26-22-105-49-70(99-102-105)54-132-57-90(58-133-55-71-50-106(103-100-71)23-27-121-30-33-124-36-39-127-42-45-130-61-92-64-139-87(142-92)78(96-67(2)109)81(115)84(92)118,59-134-56-72-51-107(104-101-72)24-28-122-31-34-125-37-40-128-43-46-131-62-93-65-140-88(143-93)79(97-68(3)110)82(116)85(93)119)98-75(113)19-11-5-4-8-16-73(111)17-9-6-14-25-135-89-136-52-69(53-137-89)48-74(112)18-10-7-15-47-144-145-76-20-12-13-21-94-76/h12-13,20-21,49-51,69,77-89,114-119H,4-11,14-19,22-48,52-65H2,1-3H3,(H,95,108)(H,96,109)(H,97,110)(H,98,113)/t69?,77-,78-,79?,80-,81-,82-,83-,84-,85-,86+,87+,88+,89?,91+,92+,93+/m1/s1.

What are the key properties of N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide?

N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide has a molecular weight of 2104.42 g/mol, XLogP of -0.69, 82 rotatable bonds, 10 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,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]-8-oxo-13-[[5-[2-oxo-7-(pyridin-2-yldisulfanyl)heptyl]-1,3-dioxan-2-yl]oxy]tridecanamide is sourced from PubChem (CID 160719411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).