tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate

C79H129N13O32 — CID 146200912

About tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate

tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate (PubChem CID 146200912) has the molecular formula C79H129N13O32 and a molecular weight of 1772.96 g/mol. Its IUPAC name is tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate
• PubChem CID: 146200912
• Molecular Formula: C79H129N13O32
• Molecular Weight: 1772.96 g/mol
• Exact Mass: 1771.89
• IUPAC Name: tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate
• SMILES: CC(=O)N[C@H]1[C@H]2OC[C@](CCOCCOCCOCCOCCn3cc(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)OC(C)(C)C)nn3)(O2)[C@@H]2OC(C)(C)O[C@H]12
• InChI: InChI=1S/C79H129N13O32/c1-53(93)80-59-62-65(118-73(7,8)115-62)77(50-112-68(59)121-77)13-17-97-21-25-101-29-30-102-26-22-98-18-14-90-39-56(84-87-90)42-109-45-76(83-71(96)124-72(4,5)6,46-110-43-57-40-91(88-85-57)15-19-99-23-27-103-31-33-105-35-37-107-48-78-51-113-69(122-78)60(81-54(2)94)63-66(78)119-74(9,10)116-63)47-111-44-58-41-92(89-86-58)16-20-100-24-28-104-32-34-106-36-38-108-49-79-52-114-70(123-79)61(82-55(3)95)64-67(79)120-75(11,12)117-64/h39-41,59-70H,13-38,42-52H2,1-12H3,(H,80,93)(H,81,94)(H,82,95)(H,83,96)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,77+,78+,79+/m1/s1
• InChIKey: SMPRROFXKANLLH-NUWUEORRSA-N
• XLogP: -0.29
• TPSA: 466.97 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 41
• Rotatable Bonds: 59
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1772.96
LogP ≤ 5	-0.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate?

The IUPAC name of tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate (CID 146200912) is tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate.

What is the SMILES notation for tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate?

The canonical SMILES for tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate is CC(=O)N[C@H]1[C@H]2OC[C@](CCOCCOCCOCCOCCn3cc(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)OC(C)(C)C)nn3)(O2)[C@@H]2OC(C)(C)O[C@H]12.

What is the InChIKey of tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate?

The InChIKey is SMPRROFXKANLLH-NUWUEORRSA-N. The full InChI is InChI=1S/C79H129N13O32/c1-53(93)80-59-62-65(118-73(7,8)115-62)77(50-112-68(59)121-77)13-17-97-21-25-101-29-30-102-26-22-98-18-14-90-39-56(84-87-90)42-109-45-76(83-71(96)124-72(4,5)6,46-110-43-57-40-91(88-85-57)15-19-99-23-27-103-31-33-105-35-37-107-48-78-51-113-69(122-78)60(81-54(2)94)63-66(78)119-74(9,10)116-63)47-111-44-58-41-92(89-86-58)16-20-100-24-28-104-32-34-106-36-38-108-49-79-52-114-70(123-79)61(82-55(3)95)64-67(79)120-75(11,12)117-64/h39-41,59-70H,13-38,42-52H2,1-12H3,(H,80,93)(H,81,94)(H,82,95)(H,83,96)/t59-,60-,61-,62-,63-,64-,65-,66-,67-,68+,69+,70+,77+,78+,79+/m1/s1.

What are the key properties of tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate?

tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate has a molecular weight of 1772.96 g/mol, XLogP of -0.29, 59 rotatable bonds, 4 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[[1-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-3-[[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]carbamate is sourced from PubChem (CID 146200912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).