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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide

C74H124N16O31 — CID 134416160

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide (PubChem CID 134416160) has the molecular formula C74H124N16O31 and a molecular weight of 1733.89 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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide.

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide
• PubChem CID: 134416160
• Molecular Formula: C74H124N16O31
• Molecular Weight: 1733.89 g/mol
• Exact Mass: 1732.86
• 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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)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](C[C@@H](O)[C@H]5O)O6)nn4)NC(=O)CCCCCNC(=O)CCCCCN=[N+]=[N-])nn3)(O2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C74H124N16O31/c1-53(91)78-62-64(96)67(99)73(51-117-69(62)120-73)48-111-35-32-108-29-26-105-23-20-102-17-14-89-39-56(82-86-89)42-114-45-71(80-60(95)10-6-3-7-11-76-59(94)9-5-4-8-12-77-84-75,44-113-41-55-38-88(85-81-55)13-16-101-19-22-104-25-28-107-31-34-110-47-72-50-116-61(119-72)37-58(93)66(72)98)46-115-43-57-40-90(87-83-57)15-18-103-21-24-106-27-30-109-33-36-112-49-74-52-118-70(121-74)63(79-54(2)92)65(97)68(74)100/h38-40,58,61-70,93,96-100H,3-37,41-52H2,1-2H3,(H,76,94)(H,78,91)(H,79,92)(H,80,95)/t58-,61+,62-,63-,64-,65-,66-,67-,68-,69+,70+,72+,73+,74+/m1/s1
• InChIKey: UIKJGQZCPXQBLK-NDBSTZLLSA-N
• XLogP: -4.05
• TPSA: 572.50 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 41
• Rotatable Bonds: 69
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1733.89
LogP ≤ 5	-4.05
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', '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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide?

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide (CID 134416160) 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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide.

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide?

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)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](C[C@@H](O)[C@H]5O)O6)nn4)NC(=O)CCCCCNC(=O)CCCCCN=[N+]=[N-])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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide?

The InChIKey is UIKJGQZCPXQBLK-NDBSTZLLSA-N. The full InChI is InChI=1S/C74H124N16O31/c1-53(91)78-62-64(96)67(99)73(51-117-69(62)120-73)48-111-35-32-108-29-26-105-23-20-102-17-14-89-39-56(82-86-89)42-114-45-71(80-60(95)10-6-3-7-11-76-59(94)9-5-4-8-12-77-84-75,44-113-41-55-38-88(85-81-55)13-16-101-19-22-104-25-28-107-31-34-110-47-72-50-116-61(119-72)37-58(93)66(72)98)46-115-43-57-40-90(87-83-57)15-18-103-21-24-106-27-30-109-33-36-112-49-74-52-118-70(121-74)63(79-54(2)92)65(97)68(74)100/h38-40,58,61-70,93,96-100H,3-37,41-52H2,1-2H3,(H,76,94)(H,78,91)(H,79,92)(H,80,95)/t58-,61+,62-,63-,64-,65-,66-,67-,68-,69+,70+,72+,73+,74+/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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide?

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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide has a molecular weight of 1733.89 g/mol, XLogP of -4.05, 69 rotatable bonds, 10 hydrogen bond donors, and 41 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]-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]-3-[[1-[2-[2-[2-[2-[[(1S,2R,3R,5S)-2,3-dihydroxy-6,8-dioxabicyclo[3.2.1]octan-1-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]-6-(6-azidohexanoylamino)hexanamide is sourced from PubChem (CID 134416160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).