methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate

C19H28F3N5O6 — CID 171557140

IUPACmethyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28F3N5O6/c1-32-15(28)5-3-2-4-6-24-18(31)25-7-12-17(30)16(29)11(10-33-12)26-14-9-23-8-13(27-14)19(20,21)22/h8-9,11-12,16-17,29-30H,2-7,10H2,1H3,(H,26,27)(H2,24,25,31)/t11-,12+,16+,17-/m0/s1
InChIKeyDQXQYGUKBQOOOJ-SONRMIBWSA-N
MW479.46 g/mol
LogP0.43
Rot. Bonds10

About methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate

methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate (PubChem CID 171557140) has the molecular formula C19H28F3N5O6 and a molecular weight of 479.46 g/mol. Its IUPAC name is methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate
PubChem CID171557140
Molecular FormulaC19H28F3N5O6
Molecular Weight479.46 g/mol
Exact Mass479.20
IUPAC Namemethyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate
SMILESCOC(=O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H28F3N5O6/c1-32-15(28)5-3-2-4-6-24-18(31)25-7-12-17(30)16(29)11(10-33-12)26-14-9-23-8-13(27-14)19(20,21)22/h8-9,11-12,16-17,29-30H,2-7,10H2,1H3,(H,26,27)(H2,24,25,31)/t11-,12+,16+,17-/m0/s1
InChIKeyDQXQYGUKBQOOOJ-SONRMIBWSA-N
XLogP0.43
TPSA154.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.46
LogP ≤ 50.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate?
The IUPAC name of methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate (CID 171557140) is methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate.
What is the SMILES notation for methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate?
The canonical SMILES for methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate is COC(=O)CCCCCNC(=O)NC[C@H]1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate?
The InChIKey is DQXQYGUKBQOOOJ-SONRMIBWSA-N. The full InChI is InChI=1S/C19H28F3N5O6/c1-32-15(28)5-3-2-4-6-24-18(31)25-7-12-17(30)16(29)11(10-33-12)26-14-9-23-8-13(27-14)19(20,21)22/h8-9,11-12,16-17,29-30H,2-7,10H2,1H3,(H,26,27)(H2,24,25,31)/t11-,12+,16+,17-/m0/s1.
What are the key properties of methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate?
methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate has a molecular weight of 479.46 g/mol, XLogP of 0.43, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methylcarbamoylamino]hexanoate is sourced from PubChem (CID 171557140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).