2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate

C87H137N15O33S2 — CID 118523649

About 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate (PubChem CID 118523649) has the molecular formula C87H137N15O33S2 and a molecular weight of 1985.26 g/mol. Its IUPAC name is 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate
• PubChem CID: 118523649
• Molecular Formula: C87H137N15O33S2
• Molecular Weight: 1985.26 g/mol
• Exact Mass: 1983.89
• IUPAC Name: 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@H]5OC(C)(C)O[C@H]56)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@H]5OC(C)(C)O[C@H]56)nn4)NC(=O)CCCCCNC(=O)OCCSSc4ccccn4)nn3)(O2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C87H137N15O33S2/c1-60(103)90-68-71-74(130-81(4,5)127-71)85(57-124-77(68)133-85)54-117-40-37-114-34-31-111-28-25-108-22-19-100-45-63(94-97-100)48-120-51-84(93-66(106)15-11-10-13-18-89-80(107)123-43-44-136-137-67-16-12-14-17-88-67,52-121-49-64-46-101(98-95-64)20-23-109-26-29-112-32-35-115-38-41-118-55-86-58-125-78(134-86)69(91-61(2)104)72-75(86)131-82(6,7)128-72)53-122-50-65-47-102(99-96-65)21-24-110-27-30-113-33-36-116-39-42-119-56-87-59-126-79(135-87)70(92-62(3)105)73-76(87)132-83(8,9)129-73/h12,14,16-17,45-47,68-79H,10-11,13,15,18-44,48-59H2,1-9H3,(H,89,107)(H,90,103)(H,91,104)(H,92,105)(H,93,106)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,85+,86+,87+/m1/s1
• InChIKey: BRITZXJQNRXZNP-GTPGRSAUSA-N
• XLogP: 1.04
• TPSA: 508.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 45
• Rotatable Bonds: 69
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1985.26
LogP ≤ 5	1.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	45

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 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate (CID 118523649) is 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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@](COCCOCCOCCOCCn3cc(COCC(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@H]5OC(C)(C)O[C@H]56)nn4)(COCc4cn(CCOCCOCCOCCOC[C@@]56CO[C@@H](O5)[C@H](NC(C)=O)[C@H]5OC(C)(C)O[C@H]56)nn4)NC(=O)CCCCCNC(=O)OCCSSc4ccccn4)nn3)(O2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate?

The InChIKey is BRITZXJQNRXZNP-GTPGRSAUSA-N. The full InChI is InChI=1S/C87H137N15O33S2/c1-60(103)90-68-71-74(130-81(4,5)127-71)85(57-124-77(68)133-85)54-117-40-37-114-34-31-111-28-25-108-22-19-100-45-63(94-97-100)48-120-51-84(93-66(106)15-11-10-13-18-89-80(107)123-43-44-136-137-67-16-12-14-17-88-67,52-121-49-64-46-101(98-95-64)20-23-109-26-29-112-32-35-115-38-41-118-55-86-58-125-78(134-86)69(91-61(2)104)72-75(86)131-82(6,7)128-72)53-122-50-65-47-102(99-96-65)21-24-110-27-30-113-33-36-116-39-42-119-56-87-59-126-79(135-87)70(92-62(3)105)73-76(87)132-83(8,9)129-73/h12,14,16-17,45-47,68-79H,10-11,13,15,18-44,48-59H2,1-9H3,(H,89,107)(H,90,103)(H,91,104)(H,92,105)(H,93,106)/t68-,69-,70-,71-,72-,73-,74-,75-,76-,77+,78+,79+,85+,86+,87+/m1/s1.

What are the key properties of 2-(pyridin-2-yldisulfanyl)ethyl N-[6-[[1,3-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate has a molecular weight of 1985.26 g/mol, XLogP of 1.04, 69 rotatable bonds, 5 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-bis[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-2-[[1-[2-[2-[2-[2-[[(1S,2R,6R,7R,8S)-7-acetamido-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxymethyl]propan-2-yl]amino]-6-oxohexyl]carbamate is sourced from PubChem (CID 118523649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).