6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide

C53H80F6N16O17 — CID 165180177

About 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide

6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide (PubChem CID 165180177) has the molecular formula C53H80F6N16O17 and a molecular weight of 1327.31 g/mol. Its IUPAC name is 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide
• PubChem CID: 165180177
• Molecular Formula: C53H80F6N16O17
• Molecular Weight: 1327.31 g/mol
• Exact Mass: 1326.58
• IUPAC Name: 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide
• SMILES: [N-]=[N+]=NCCCCCC(=O)NC(COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1
• InChI: InChI=1S/C53H80F6N16O17/c54-52(55,56)43-5-8-61-50(67-43)65-39-32-91-41(48(79)46(39)77)34-87-24-22-85-20-18-83-16-14-81-12-10-74-26-36(69-72-74)28-89-30-38(64-45(76)4-2-1-3-7-63-71-60)31-90-29-37-27-75(73-70-37)11-13-82-15-17-84-19-21-86-23-25-88-35-42-49(80)47(78)40(33-92-42)66-51-62-9-6-44(68-51)53(57,58)59/h5-6,8-9,26-27,38-42,46-49,77-80H,1-4,7,10-25,28-35H2,(H,64,76)(H,61,65,67)(H,62,66,68)/t39-,40-,41+,42+,46+,47+,48-,49-/m0/s1
• InChIKey: JCXQHIHYDBDEFI-PSMAGASNSA-N
• XLogP: 0.91
• TPSA: 406.58 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.31
LogP ≤ 5	0.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	30

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 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The IUPAC name of 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide (CID 165180177) is 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide.

What is the SMILES notation for 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The canonical SMILES for 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide is [N-]=[N+]=NCCCCCC(=O)NC(COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1)COCc1cn(CCOCCOCCOCCOC[C@H]2OC[C@H](Nc3nccc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)nn1.

What is the InChIKey of 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

The InChIKey is JCXQHIHYDBDEFI-PSMAGASNSA-N. The full InChI is InChI=1S/C53H80F6N16O17/c54-52(55,56)43-5-8-61-50(67-43)65-39-32-91-41(48(79)46(39)77)34-87-24-22-85-20-18-83-16-14-81-12-10-74-26-36(69-72-74)28-89-30-38(64-45(76)4-2-1-3-7-63-71-60)31-90-29-37-27-75(73-70-37)11-13-82-15-17-84-19-21-86-23-25-88-35-42-49(80)47(78)40(33-92-42)66-51-62-9-6-44(68-51)53(57,58)59/h5-6,8-9,26-27,38-42,46-49,77-80H,1-4,7,10-25,28-35H2,(H,64,76)(H,61,65,67)(H,62,66,68)/t39-,40-,41+,42+,46+,47+,48-,49-/m0/s1.

What are the key properties of 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide?

6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide has a molecular weight of 1327.31 g/mol, XLogP of 0.91, 47 rotatable bonds, 7 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 6-azido-N-[1,3-bis[[1-[2-[2-[2-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 165180177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).