6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

C53H84F6N12O21 — CID 171400151

IUPAC6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C53H84F6N12O21/c54-52(55,56)37-26-61-28-39(67-37)69-44-48(79)46(77)35(30-72)91-50(44)89-24-22-85-20-18-83-16-14-81-12-8-63-41(74)5-10-87-32-34(66-43(76)4-2-1-3-7-65-71-60)33-88-11-6-42(75)64-9-13-82-15-17-84-19-21-86-23-25-90-51-45(49(80)47(78)36(31-73)92-51)70-40-29-62-27-38(68-40)53(57,58)59/h26-29,34-36,44-51,72-73,77-80H,1-25,30-33H2,(H,63,74)(H,64,75)(H,66,76)(H,67,69)(H,68,70)/t35-,36-,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1
InChIKeyYUVAWQMHFCJBKX-LQMCVTSDSA-N
MW1339.31 g/mol
LogP-1.02
Rot. Bonds49

About 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (PubChem CID 171400151) has the molecular formula C53H84F6N12O21 and a molecular weight of 1339.31 g/mol. Its IUPAC name is 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
PubChem CID171400151
Molecular FormulaC53H84F6N12O21
Molecular Weight1339.31 g/mol
Exact Mass1338.58
IUPAC Name6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1
InChIInChI=1S/C53H84F6N12O21/c54-52(55,56)37-26-61-28-39(67-37)69-44-48(79)46(77)35(30-72)91-50(44)89-24-22-85-20-18-83-16-14-81-12-8-63-41(74)5-10-87-32-34(66-43(76)4-2-1-3-7-65-71-60)33-88-11-6-42(75)64-9-13-82-15-17-84-19-21-86-23-25-90-51-45(49(80)47(78)36(31-73)92-51)70-40-29-62-27-38(68-40)53(57,58)59/h26-29,34-36,44-51,72-73,77-80H,1-25,30-33H2,(H,63,74)(H,64,75)(H,66,76)(H,67,69)(H,68,70)/t35-,36-,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1
InChIKeyYUVAWQMHFCJBKX-LQMCVTSDSA-N
XLogP-1.02
TPSA443.82 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds49
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001339.31
LogP ≤ 5-1.02
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

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'}

Analyze 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The IUPAC name of 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (CID 171400151) is 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.
What is the SMILES notation for 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The canonical SMILES for 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is [N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1)COCCC(=O)NCCOCCOCCOCCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1Nc1cncc(C(F)(F)F)n1.
What is the InChIKey of 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The InChIKey is YUVAWQMHFCJBKX-LQMCVTSDSA-N. The full InChI is InChI=1S/C53H84F6N12O21/c54-52(55,56)37-26-61-28-39(67-37)69-44-48(79)46(77)35(30-72)91-50(44)89-24-22-85-20-18-83-16-14-81-12-8-63-41(74)5-10-87-32-34(66-43(76)4-2-1-3-7-65-71-60)33-88-11-6-42(75)64-9-13-82-15-17-84-19-21-86-23-25-90-51-45(49(80)47(78)36(31-73)92-51)70-40-29-62-27-38(68-40)53(57,58)59/h26-29,34-36,44-51,72-73,77-80H,1-25,30-33H2,(H,63,74)(H,64,75)(H,66,76)(H,67,69)(H,68,70)/t35-,36-,44-,45-,46+,47+,48-,49-,50-,51-/m1/s1.
What are the key properties of 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide has a molecular weight of 1339.31 g/mol, XLogP of -1.02, 49 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-N-[1,3-bis[3-[2-[2-[2-[2-[(2R,3R,4R,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]oxyethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 171400151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).