tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C35H42F2N2O10 — CID 167528663

IUPACtert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H](Oc2ccc(C[C@H](c3ccc(C(C)(C)O)nc3)c3ccc(OC(F)F)c(OC4CC4)c3)cn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H42F2N2O10/c1-34(2,3)49-31(43)30-28(41)27(40)29(42)32(48-30)47-26-13-6-18(16-39-26)14-22(20-8-12-25(38-17-20)35(4,5)44)19-7-11-23(46-33(36)37)24(15-19)45-21-9-10-21/h6-8,11-13,15-17,21-22,27-30,32-33,40-42,44H,9-10,14H2,1-5H3/t22-,27-,28-,29+,30-,32+/m0/s1
InChIKeyLBKPBRNYFUWTDR-BFOJHEBLSA-N
MW688.72 g/mol
LogP3.75
Rot. Bonds12

About tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 167528663) has the molecular formula C35H42F2N2O10 and a molecular weight of 688.72 g/mol. Its IUPAC name is tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID167528663
Molecular FormulaC35H42F2N2O10
Molecular Weight688.72 g/mol
Exact Mass688.28
IUPAC Nametert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1O[C@@H](Oc2ccc(C[C@H](c3ccc(C(C)(C)O)nc3)c3ccc(OC(F)F)c(OC4CC4)c3)cn2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C35H42F2N2O10/c1-34(2,3)49-31(43)30-28(41)27(40)29(42)32(48-30)47-26-13-6-18(16-39-26)14-22(20-8-12-25(38-17-20)35(4,5)44)19-7-11-23(46-33(36)37)24(15-19)45-21-9-10-21/h6-8,11-13,15-17,21-22,27-30,32-33,40-42,44H,9-10,14H2,1-5H3/t22-,27-,28-,29+,30-,32+/m0/s1
InChIKeyLBKPBRNYFUWTDR-BFOJHEBLSA-N
XLogP3.75
TPSA169.92 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.72
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 167528663) is tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is CC(C)(C)OC(=O)[C@H]1O[C@@H](Oc2ccc(C[C@H](c3ccc(C(C)(C)O)nc3)c3ccc(OC(F)F)c(OC4CC4)c3)cn2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is LBKPBRNYFUWTDR-BFOJHEBLSA-N. The full InChI is InChI=1S/C35H42F2N2O10/c1-34(2,3)49-31(43)30-28(41)27(40)29(42)32(48-30)47-26-13-6-18(16-39-26)14-22(20-8-12-25(38-17-20)35(4,5)44)19-7-11-23(46-33(36)37)24(15-19)45-21-9-10-21/h6-8,11-13,15-17,21-22,27-30,32-33,40-42,44H,9-10,14H2,1-5H3/t22-,27-,28-,29+,30-,32+/m0/s1.
What are the key properties of tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 688.72 g/mol, XLogP of 3.75, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 167528663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).