6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide

C53H86F6N10O19 — CID 171557422

IUPAC6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H86F6N10O19/c54-52(55,56)41-5-10-63-50(68-41)66-37-32-87-39(48(75)46(37)73)34-85-28-26-81-24-22-79-20-18-77-16-12-61-43(70)7-14-83-30-36(65-45(72)4-2-1-3-9-60)31-84-15-8-44(71)62-13-17-78-19-21-80-23-25-82-27-29-86-35-40-49(76)47(74)38(33-88-40)67-51-64-11-6-42(69-51)53(57,58)59/h5-6,10-11,36-40,46-49,73-76H,1-4,7-9,12-35,60H2,(H,61,70)(H,62,71)(H,65,72)(H,63,66,68)(H,64,67,69)/t37-,38-,39+,40+,46+,47+,48-,49-/m0/s1
InChIKeyFZLIADIJUIWPCY-VJQAGQBYSA-N
MW1281.31 g/mol
LogP-1.01
Rot. Bonds48

About 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide

6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide (PubChem CID 171557422) has the molecular formula C53H86F6N10O19 and a molecular weight of 1281.31 g/mol. Its IUPAC name is 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide.

Molecular Properties

Compound Name6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide
PubChem CID171557422
Molecular FormulaC53H86F6N10O19
Molecular Weight1281.31 g/mol
Exact Mass1280.60
IUPAC Name6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide
SMILESNCCCCCC(=O)NC(COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)COCCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C53H86F6N10O19/c54-52(55,56)41-5-10-63-50(68-41)66-37-32-87-39(48(75)46(37)73)34-85-28-26-81-24-22-79-20-18-77-16-12-61-43(70)7-14-83-30-36(65-45(72)4-2-1-3-9-60)31-84-15-8-44(71)62-13-17-78-19-21-80-23-25-82-27-29-86-35-40-49(76)47(74)38(33-88-40)67-51-64-11-6-42(69-51)53(57,58)59/h5-6,10-11,36-40,46-49,73-76H,1-4,7-9,12-35,60H2,(H,61,70)(H,62,71)(H,65,72)(H,63,66,68)(H,64,67,69)/t37-,38-,39+,40+,46+,47+,48-,49-/m0/s1
InChIKeyFZLIADIJUIWPCY-VJQAGQBYSA-N
XLogP-1.01
TPSA380.62 Ų
H-Bond Donors10
H-Bond Acceptors26
Rotatable Bonds48
Heavy Atoms88
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001281.31
LogP ≤ 5-1.01
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide?
The IUPAC name of 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide (CID 171557422) is 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide.
What is the SMILES notation for 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide?
The canonical SMILES for 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide is 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)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide?
The InChIKey is FZLIADIJUIWPCY-VJQAGQBYSA-N. The full InChI is InChI=1S/C53H86F6N10O19/c54-52(55,56)41-5-10-63-50(68-41)66-37-32-87-39(48(75)46(37)73)34-85-28-26-81-24-22-79-20-18-77-16-12-61-43(70)7-14-83-30-36(65-45(72)4-2-1-3-9-60)31-84-15-8-44(71)62-13-17-78-19-21-80-23-25-82-27-29-86-35-40-49(76)47(74)38(33-88-40)67-51-64-11-6-42(69-51)53(57,58)59/h5-6,10-11,36-40,46-49,73-76H,1-4,7-9,12-35,60H2,(H,61,70)(H,62,71)(H,65,72)(H,63,66,68)(H,64,67,69)/t37-,38-,39+,40+,46+,47+,48-,49-/m0/s1.
What are the key properties of 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide?
6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide has a molecular weight of 1281.31 g/mol, XLogP of -1.01, 48 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-N-[1,3-bis[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]propan-2-yl]hexanamide is sourced from PubChem (CID 171557422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).