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

C47H72F6N12O16 — CID 171399907

IUPAC6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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@@H](O)[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C47H72F6N12O16/c48-46(49,50)35-5-10-57-44(63-35)61-31-26-80-33(42(71)40(31)69)28-78-17-13-56-38(67)8-15-77-25-30(60-39(68)4-2-1-3-9-59-65-54)24-76-14-7-37(66)55-12-16-73-18-19-74-20-21-75-22-23-79-29-34-43(72)41(70)32(27-81-34)62-45-58-11-6-36(64-45)47(51,52)53/h5-6,10-11,30-34,40-43,69-72H,1-4,7-9,12-29H2,(H,55,66)(H,56,67)(H,60,68)(H,57,61,63)(H,58,62,64)/t30?,31-,32-,33+,34+,40+,41+,42-,43-/m0/s1
InChIKeyAUNGEPOOOJHEQH-XZGGMFQKSA-N
MW1175.15 g/mol
LogP0.29
Rot. Bonds40

About 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (PubChem CID 171399907) has the molecular formula C47H72F6N12O16 and a molecular weight of 1175.15 g/mol. Its IUPAC name is 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide
PubChem CID171399907
Molecular FormulaC47H72F6N12O16
Molecular Weight1175.15 g/mol
Exact Mass1174.51
IUPAC Name6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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@@H](O)[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C47H72F6N12O16/c48-46(49,50)35-5-10-57-44(63-35)61-31-26-80-33(42(71)40(31)69)28-78-17-13-56-38(67)8-15-77-25-30(60-39(68)4-2-1-3-9-59-65-54)24-76-14-7-37(66)55-12-16-73-18-19-74-20-21-75-22-23-79-29-34-43(72)41(70)32(27-81-34)62-45-58-11-6-36(64-45)47(51,52)53/h5-6,10-11,30-34,40-43,69-72H,1-4,7-9,12-29H2,(H,55,66)(H,56,67)(H,60,68)(H,57,61,63)(H,58,62,64)/t30?,31-,32-,33+,34+,40+,41+,42-,43-/m0/s1
InChIKeyAUNGEPOOOJHEQH-XZGGMFQKSA-N
XLogP0.29
TPSA375.67 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds40
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001175.15
LogP ≤ 50.29
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide (CID 171399907) is 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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@@H](O)[C@H]1O)COCCC(=O)NCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide?
The InChIKey is AUNGEPOOOJHEQH-XZGGMFQKSA-N. The full InChI is InChI=1S/C47H72F6N12O16/c48-46(49,50)35-5-10-57-44(63-35)61-31-26-80-33(42(71)40(31)69)28-78-17-13-56-38(67)8-15-77-25-30(60-39(68)4-2-1-3-9-59-65-54)24-76-14-7-37(66)55-12-16-73-18-19-74-20-21-75-22-23-79-29-34-43(72)41(70)32(27-81-34)62-45-58-11-6-36(64-45)47(51,52)53/h5-6,10-11,30-34,40-43,69-72H,1-4,7-9,12-29H2,(H,55,66)(H,56,67)(H,60,68)(H,57,61,63)(H,58,62,64)/t30?,31-,32-,33+,34+,40+,41+,42-,43-/m0/s1.
What are the key properties of 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-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,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide has a molecular weight of 1175.15 g/mol, XLogP of 0.29, 40 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azido-N-[1-[3-[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]ethylamino]-3-oxopropoxy]-3-[3-[2-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]oxan-2-yl]methoxy]ethylamino]-3-oxopropoxy]propan-2-yl]hexanamide is sourced from PubChem (CID 171399907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).