2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate

C78H127N15O33S2 — CID 163680538

About 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate

2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate (PubChem CID 163680538) has the molecular formula C78H127N15O33S2 and a molecular weight of 1867.08 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate.

Molecular Properties

• Compound Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate
• PubChem CID: 163680538
• Molecular Formula: C78H127N15O33S2
• Molecular Weight: 1867.08 g/mol
• Exact Mass: 1865.82
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCC/N=C/C(COCC(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)NC(=O)CCCCCNC(=O)OCCSSc3ccccn3)=NN)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C78H127N15O33S2/c1-54(94)83-62-65(98)68(101)76(51-121-71(62)124-76)48-114-34-31-111-28-25-108-22-19-105-16-13-80-39-57(87-79)42-117-45-75(86-60(97)9-5-4-7-12-82-74(104)120-37-38-127-128-61-10-6-8-11-81-61,46-118-43-58-40-92(90-88-58)14-17-106-20-23-109-26-29-112-32-35-115-49-77-52-122-72(125-77)63(84-55(2)95)66(99)69(77)102)47-119-44-59-41-93(91-89-59)15-18-107-21-24-110-27-30-113-33-36-116-50-78-53-123-73(126-78)64(85-56(3)96)67(100)70(78)103/h6,8,10-11,39-41,62-73,98-103H,4-5,7,9,12-38,42-53,79H2,1-3H3,(H,82,104)(H,83,94)(H,84,95)(H,85,96)(H,86,97)/b80-39+,87-57?/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,76+,77+,78+/m1/s1
• InChIKey: ZMLDOPKHQUUEJU-AONNHTJASA-N
• XLogP: -4.76
• TPSA: 594.99 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 70
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1867.08
LogP ≤ 5	-4.76
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate?

The IUPAC name of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate (CID 163680538) is 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate.

What is the SMILES notation for 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate?

The canonical SMILES for 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate is CC(=O)N[C@H]1[C@H]2OC[C@](COCCOCCOCCOCC/N=C/C(COCC(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)(COCc3cn(CCOCCOCCOCCOC[C@@]45CO[C@@H](O4)[C@H](NC(C)=O)[C@@H](O)[C@H]5O)nn3)NC(=O)CCCCCNC(=O)OCCSSc3ccccn3)=NN)(O2)[C@H](O)[C@@H]1O.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate?

The InChIKey is ZMLDOPKHQUUEJU-AONNHTJASA-N. The full InChI is InChI=1S/C78H127N15O33S2/c1-54(94)83-62-65(98)68(101)76(51-121-71(62)124-76)48-114-34-31-111-28-25-108-22-19-105-16-13-80-39-57(87-79)42-117-45-75(86-60(97)9-5-4-7-12-82-74(104)120-37-38-127-128-61-10-6-8-11-81-61,46-118-43-58-40-92(90-88-58)14-17-106-20-23-109-26-29-112-32-35-115-49-77-52-122-72(125-77)63(84-55(2)95)66(99)69(77)102)47-119-44-59-41-93(91-89-59)15-18-107-21-24-110-27-30-113-33-36-116-50-78-53-123-73(126-78)64(85-56(3)96)67(100)70(78)103/h6,8,10-11,39-41,62-73,98-103H,4-5,7,9,12-38,42-53,79H2,1-3H3,(H,82,104)(H,83,94)(H,84,95)(H,85,96)(H,86,97)/b80-39+,87-57?/t62-,63-,64-,65-,66-,67-,68-,69-,70-,71+,72+,73+,76+,77+,78+/m1/s1.

What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate?

2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate has a molecular weight of 1867.08 g/mol, XLogP of -4.76, 70 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1-[3-[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]ethylimino]-2-hydrazinylidenepropoxy]-3-[[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]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 163680538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).