tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate

C30H55IN9O14- — CID 169106550

About tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate

tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate (PubChem CID 169106550) has the molecular formula C30H55IN9O14- and a molecular weight of 892.72 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate
• PubChem CID: 169106550
• Molecular Formula: C30H55IN9O14-
• Molecular Weight: 892.72 g/mol
• Exact Mass: 892.29
• IUPAC Name: tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate
• SMILES: [H]/N=N/[I-]NCCOCCOCCNC(=O)[C@H](Cc1cn(CCOCCOCCNC(=O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H55IN9O14/c1-30(2,3)54-29(47)36-21(27(46)34-5-9-49-12-13-50-10-6-35-31-38-32)16-20-17-40(39-37-20)7-11-51-15-14-48-8-4-33-23(42)19-52-28-26(45)25(44)24(43)22(18-41)53-28/h17,21-22,24-26,28,32,35,41,43-45H,4-16,18-19H2,1-3H3,(H,33,42)(H,34,46)(H,36,47)/q-1/b38-32+/t21-,22+,24+,25-,26+,28+/m0/s1
• InChIKey: IQLVOQJQMPESGH-VDYMFFLCSA-N
• XLogP: -6.63
• TPSA: 311.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 20
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	892.72
LogP ≤ 5	-6.63
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate (CID 169106550) is tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate is [H]/N=N/[I-]NCCOCCOCCNC(=O)[C@H](Cc1cn(CCOCCOCCNC(=O)CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)nn1)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate?

The InChIKey is IQLVOQJQMPESGH-VDYMFFLCSA-N. The full InChI is InChI=1S/C30H55IN9O14/c1-30(2,3)54-29(47)36-21(27(46)34-5-9-49-12-13-50-10-6-35-31-38-32)16-20-17-40(39-37-20)7-11-51-15-14-48-8-4-33-23(42)19-52-28-26(45)25(44)24(43)22(18-41)53-28/h17,21-22,24-26,28,32,35,41,43-45H,4-16,18-19H2,1-3H3,(H,33,42)(H,34,46)(H,36,47)/q-1/b38-32+/t21-,22+,24+,25-,26+,28+/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate?

tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate has a molecular weight of 892.72 g/mol, XLogP of -6.63, 28 rotatable bonds, 9 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[2-[2-[2-(diazenyliodanuidylamino)ethoxy]ethoxy]ethylamino]-1-oxo-3-[1-[2-[2-[2-[[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyacetyl]amino]ethoxy]ethoxy]ethyl]triazol-4-yl]propan-2-yl]carbamate is sourced from PubChem (CID 169106550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).