6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

C47H72F6N12O14 — CID 171400101

IUPAC6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O
InChIInChI=1S/C47H72F6N12O14/c48-46(49,50)39-5-10-57-44(63-39)61-32-24-35(66)37(78-28-32)30-76-17-13-56-42(69)8-15-75-27-34(60-43(70)4-2-1-3-9-59-65-54)26-74-14-7-41(68)55-12-16-71-18-19-72-20-21-73-22-23-77-31-38-36(67)25-33(29-79-38)62-45-58-11-6-40(64-45)47(51,52)53/h5-6,10-11,32-38,66-67H,1-4,7-9,12-31H2,(H,55,68)(H,56,69)(H,60,70)(H,57,61,63)(H,58,62,64)/t32-,33-,34?,35-,36-,37-,38-/m1/s1
InChIKeyTUTLSNQWHMJNQQ-PSTVJGIZSA-N
MW1143.15 g/mol
LogP2.35
Rot. Bonds40

About 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide

6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (PubChem CID 171400101) has the molecular formula C47H72F6N12O14 and a molecular weight of 1143.15 g/mol. Its IUPAC name is 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
PubChem CID171400101
Molecular FormulaC47H72F6N12O14
Molecular Weight1143.15 g/mol
Exact Mass1142.52
IUPAC Name6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
SMILES[N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O
InChIInChI=1S/C47H72F6N12O14/c48-46(49,50)39-5-10-57-44(63-39)61-32-24-35(66)37(78-28-32)30-76-17-13-56-42(69)8-15-75-27-34(60-43(70)4-2-1-3-9-59-65-54)26-74-14-7-41(68)55-12-16-71-18-19-72-20-21-73-22-23-77-31-38-36(67)25-33(29-79-38)62-45-58-11-6-40(64-45)47(51,52)53/h5-6,10-11,32-38,66-67H,1-4,7-9,12-31H2,(H,55,68)(H,56,69)(H,60,70)(H,57,61,63)(H,58,62,64)/t32-,33-,34?,35-,36-,37-,38-/m1/s1
InChIKeyTUTLSNQWHMJNQQ-PSTVJGIZSA-N
XLogP2.35
TPSA335.21 Ų
H-Bond Donors7
H-Bond Acceptors21
Rotatable Bonds40
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001143.15
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1021

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-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]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-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The IUPAC name of 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (CID 171400101) is 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide.
What is the SMILES notation for 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The canonical SMILES for 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is [N-]=[N+]=NCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)C[C@H]1O.
What is the InChIKey of 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The InChIKey is TUTLSNQWHMJNQQ-PSTVJGIZSA-N. The full InChI is InChI=1S/C47H72F6N12O14/c48-46(49,50)39-5-10-57-44(63-39)61-32-24-35(66)37(78-28-32)30-76-17-13-56-42(69)8-15-75-27-34(60-43(70)4-2-1-3-9-59-65-54)26-74-14-7-41(68)55-12-16-71-18-19-72-20-21-73-22-23-77-31-38-36(67)25-33(29-79-38)62-45-58-11-6-40(64-45)47(51,52)53/h5-6,10-11,32-38,66-67H,1-4,7-9,12-31H2,(H,55,68)(H,56,69)(H,60,70)(H,57,61,63)(H,58,62,64)/t32-,33-,34?,35-,36-,37-,38-/m1/s1.
What are the key properties of 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide has a molecular weight of 1143.15 g/mol, XLogP of 2.35, 40 rotatable bonds, 7 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-N-[1-[3-[2-[2-[2-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,5R)-3-hydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 171400101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).