2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone

C34H42F6N6O8 — CID 167490950

IUPAC2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone
SMILESO=C(CC1CC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1CC1CCCC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H42F6N6O8/c35-33(36,37)22-9-41-11-24(45-22)43-19-13-53-31(29(51)27(19)49)21(47)8-17-7-18(6-16(17)5-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-25-12-42-10-23(46-25)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1
InChIKeySHIXSTKHDVKGFB-WWBZWBTLSA-N
MW776.73 g/mol
LogP2.56
Rot. Bonds11

About 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone

2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone (PubChem CID 167490950) has the molecular formula C34H42F6N6O8 and a molecular weight of 776.73 g/mol. Its IUPAC name is 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone.

Molecular Properties

Compound Name2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone
PubChem CID167490950
Molecular FormulaC34H42F6N6O8
Molecular Weight776.73 g/mol
Exact Mass776.30
IUPAC Name2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone
SMILESO=C(CC1CC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1CC1CCCC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O
InChIInChI=1S/C34H42F6N6O8/c35-33(36,37)22-9-41-11-24(45-22)43-19-13-53-31(29(51)27(19)49)21(47)8-17-7-18(6-16(17)5-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-25-12-42-10-23(46-25)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1
InChIKeySHIXSTKHDVKGFB-WWBZWBTLSA-N
XLogP2.56
TPSA209.14 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 52.56
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone with MolForge

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Related Compounds

1-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]-3-(4-hydroxybutan-2-yloxy)propan-2-one
CID 167221909
1-[2-(2-cyclopentyl-2-oxoethoxy)ethoxy]-3-[3-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]cyclopentyl]propan-2-one
CID 167221914
(3R,4R,5S)-2-[3-[2-(2-cyclobutylethyl)-3-[2-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethyl]cyclopentyl]propyl]-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-3,4-diol
CID 167491161
[3-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 167491175
[4-(cyclobutylmethyl)cyclohexyl]-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]methanone
CID 167491506

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone?
The IUPAC name of 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone (CID 167490950) is 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone.
What is the SMILES notation for 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone?
The canonical SMILES for 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone is O=C(CC1CC(C(=O)C2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1CC1CCCC1)C1OC[C@H](Nc2cncc(C(F)(F)F)n2)[C@@H](O)[C@H]1O.
What is the InChIKey of 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone?
The InChIKey is SHIXSTKHDVKGFB-WWBZWBTLSA-N. The full InChI is InChI=1S/C34H42F6N6O8/c35-33(36,37)22-9-41-11-24(45-22)43-19-13-53-31(29(51)27(19)49)21(47)8-17-7-18(6-16(17)5-15-3-1-2-4-15)26(48)32-30(52)28(50)20(14-54-32)44-25-12-42-10-23(46-25)34(38,39)40/h9-12,15-20,27-32,49-52H,1-8,13-14H2,(H,43,45)(H,44,46)/t16?,17?,18?,19-,20-,27+,28+,29+,30+,31?,32?/m0/s1.
What are the key properties of 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone?
2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone has a molecular weight of 776.73 g/mol, XLogP of 2.56, 11 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopentylmethyl)-4-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxane-2-carbonyl]cyclopentyl]-1-[(3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]ethanone is sourced from PubChem (CID 167490950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).