5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide

C47H75F6N9O18 — CID 166681869

IUPAC5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide
SMILESNC(C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C47H75F6N9O18/c48-46(49,50)35-5-7-57-44(61-35)59-29-25-79-33(42(69)40(29)67)27-77-23-21-75-19-17-73-15-13-71-11-9-55-37(65)3-1-31(63)39(54)32(64)2-4-38(66)56-10-12-72-14-16-74-18-20-76-22-24-78-28-34-43(70)41(68)30(26-80-34)60-45-58-8-6-36(62-45)47(51,52)53/h5-8,29-34,39-43,63-64,67-70H,1-4,9-28,54H2,(H,55,65)(H,56,66)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,32?,33+,34+,39?,40+,41+,42-,43-/m0/s1
InChIKeyVAILAAXDRQROBH-UZSMXOJNSA-N
MW1168.15 g/mol
LogP-2.22
Rot. Bonds40

About 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide

5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide (PubChem CID 166681869) has the molecular formula C47H75F6N9O18 and a molecular weight of 1168.15 g/mol. Its IUPAC name is 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide.

Molecular Properties

Compound Name5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide
PubChem CID166681869
Molecular FormulaC47H75F6N9O18
Molecular Weight1168.15 g/mol
Exact Mass1167.51
IUPAC Name5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide
SMILESNC(C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C47H75F6N9O18/c48-46(49,50)35-5-7-57-44(61-35)59-29-25-79-33(42(69)40(29)67)27-77-23-21-75-19-17-73-15-13-71-11-9-55-37(65)3-1-31(63)39(54)32(64)2-4-38(66)56-10-12-72-14-16-74-18-20-76-22-24-78-28-34-43(70)41(68)30(26-80-34)60-45-58-8-6-36(62-45)47(51,52)53/h5-8,29-34,39-43,63-64,67-70H,1-4,9-28,54H2,(H,55,65)(H,56,66)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,32?,33+,34+,39?,40+,41+,42-,43-/m0/s1
InChIKeyVAILAAXDRQROBH-UZSMXOJNSA-N
XLogP-2.22
TPSA373.52 Ų
H-Bond Donors11
H-Bond Acceptors25
Rotatable Bonds40
Heavy Atoms80
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001168.15
LogP ≤ 5-2.22
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide?
The IUPAC name of 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide (CID 166681869) is 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide.
What is the SMILES notation for 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide?
The canonical SMILES for 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide is NC(C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O)C(O)CCC(=O)NCCOCCOCCOCCOC[C@H]1OC[C@H](Nc2nccc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide?
The InChIKey is VAILAAXDRQROBH-UZSMXOJNSA-N. The full InChI is InChI=1S/C47H75F6N9O18/c48-46(49,50)35-5-7-57-44(61-35)59-29-25-79-33(42(69)40(29)67)27-77-23-21-75-19-17-73-15-13-71-11-9-55-37(65)3-1-31(63)39(54)32(64)2-4-38(66)56-10-12-72-14-16-74-18-20-76-22-24-78-28-34-43(70)41(68)30(26-80-34)60-45-58-8-6-36(62-45)47(51,52)53/h5-8,29-34,39-43,63-64,67-70H,1-4,9-28,54H2,(H,55,65)(H,56,66)(H,57,59,61)(H,58,60,62)/t29-,30-,31?,32?,33+,34+,39?,40+,41+,42-,43-/m0/s1.
What are the key properties of 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide?
5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide has a molecular weight of 1168.15 g/mol, XLogP of -2.22, 40 rotatable bonds, 11 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-N,N'-bis[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]-4,6-dihydroxynonanediamide is sourced from PubChem (CID 166681869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).