tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate

C23H34F3N5O6 — CID 171557454

IUPACtert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H34F3N5O6/c1-22(2,3)37-21(35)29-13-6-4-12(5-7-13)28-18(32)8-15-20(34)19(33)14(11-36-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,19-20,33-34H,4-8,11H2,1-3H3,(H,28,32)(H,29,35)(H,30,31)/t12?,13?,14-,15+,19+,20-/m0/s1
InChIKeyAKYCQDNNXFDAPV-RSBRFNOHSA-N
MW533.55 g/mol
LogP1.74
Rot. Bonds6

About tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate (PubChem CID 171557454) has the molecular formula C23H34F3N5O6 and a molecular weight of 533.55 g/mol. Its IUPAC name is tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate
PubChem CID171557454
Molecular FormulaC23H34F3N5O6
Molecular Weight533.55 g/mol
Exact Mass533.25
IUPAC Nametert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1
InChIInChI=1S/C23H34F3N5O6/c1-22(2,3)37-21(35)29-13-6-4-12(5-7-13)28-18(32)8-15-20(34)19(33)14(11-36-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,19-20,33-34H,4-8,11H2,1-3H3,(H,28,32)(H,29,35)(H,30,31)/t12?,13?,14-,15+,19+,20-/m0/s1
InChIKeyAKYCQDNNXFDAPV-RSBRFNOHSA-N
XLogP1.74
TPSA154.93 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.55
LogP ≤ 51.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate (CID 171557454) is tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCC(NC(=O)C[C@H]2OC[C@H](Nc3cncc(C(F)(F)F)n3)[C@@H](O)[C@H]2O)CC1.
What is the InChIKey of tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate?
The InChIKey is AKYCQDNNXFDAPV-RSBRFNOHSA-N. The full InChI is InChI=1S/C23H34F3N5O6/c1-22(2,3)37-21(35)29-13-6-4-12(5-7-13)28-18(32)8-15-20(34)19(33)14(11-36-15)30-17-10-27-9-16(31-17)23(24,25)26/h9-10,12-15,19-20,33-34H,4-8,11H2,1-3H3,(H,28,32)(H,29,35)(H,30,31)/t12?,13?,14-,15+,19+,20-/m0/s1.
What are the key properties of tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate has a molecular weight of 533.55 g/mol, XLogP of 1.74, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[2-[(2R,3R,4R,5S)-3,4-dihydroxy-5-[[6-(trifluoromethyl)pyrazin-2-yl]amino]oxan-2-yl]acetyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 171557454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).