lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

C29H25F8LiN2O10S — CID 167528679

IUPAClithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](Oc2ccc(C[C@@H](c3ccc(OC(F)F)c(OC4CC4)c3)c3cnc(C(O)(C(F)(F)F)C(F)(F)F)s3)cn2)[C@H](O)[C@@H](O)[C@@H]1O.[Li+]
InChIInChI=1S/C29H26F8N2O10S.Li/c30-26(31)47-15-5-2-12(8-16(15)46-13-3-4-13)14(17-10-39-25(50-17)27(45,28(32,33)34)29(35,36)37)7-11-1-6-18(38-9-11)48-24-21(42)19(40)20(41)22(49-24)23(43)44;/h1-2,5-6,8-10,13-14,19-22,24,26,40-42,45H,3-4,7H2,(H,43,44);/q;+1/p-1/t14-,19-,20-,21+,22-,24+;/m0./s1
InChIKeyDZJFQMBTQRRDFF-IDTOFWQLSA-M
MW752.51 g/mol
LogP-0.69
Rot. Bonds12

About lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate

lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (PubChem CID 167528679) has the molecular formula C29H25F8LiN2O10S and a molecular weight of 752.51 g/mol. Its IUPAC name is lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.

Molecular Properties

Compound Namelithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
PubChem CID167528679
Molecular FormulaC29H25F8LiN2O10S
Molecular Weight752.51 g/mol
Exact Mass752.13
IUPAC Namelithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate
SMILESO=C([O-])[C@H]1O[C@@H](Oc2ccc(C[C@@H](c3ccc(OC(F)F)c(OC4CC4)c3)c3cnc(C(O)(C(F)(F)F)C(F)(F)F)s3)cn2)[C@H](O)[C@@H](O)[C@@H]1O.[Li+]
InChIInChI=1S/C29H26F8N2O10S.Li/c30-26(31)47-15-5-2-12(8-16(15)46-13-3-4-13)14(17-10-39-25(50-17)27(45,28(32,33)34)29(35,36)37)7-11-1-6-18(38-9-11)48-24-21(42)19(40)20(41)22(49-24)23(43)44;/h1-2,5-6,8-10,13-14,19-22,24,26,40-42,45H,3-4,7H2,(H,43,44);/q;+1/p-1/t14-,19-,20-,21+,22-,24+;/m0./s1
InChIKeyDZJFQMBTQRRDFF-IDTOFWQLSA-M
XLogP-0.69
TPSA183.75 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.51
LogP ≤ 5-0.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]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 lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The IUPAC name of lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate (CID 167528679) is lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate.
What is the SMILES notation for lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The canonical SMILES for lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is O=C([O-])[C@H]1O[C@@H](Oc2ccc(C[C@@H](c3ccc(OC(F)F)c(OC4CC4)c3)c3cnc(C(O)(C(F)(F)F)C(F)(F)F)s3)cn2)[C@H](O)[C@@H](O)[C@@H]1O.[Li+].
What is the InChIKey of lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
The InChIKey is DZJFQMBTQRRDFF-IDTOFWQLSA-M. The full InChI is InChI=1S/C29H26F8N2O10S.Li/c30-26(31)47-15-5-2-12(8-16(15)46-13-3-4-13)14(17-10-39-25(50-17)27(45,28(32,33)34)29(35,36)37)7-11-1-6-18(38-9-11)48-24-21(42)19(40)20(41)22(49-24)23(43)44;/h1-2,5-6,8-10,13-14,19-22,24,26,40-42,45H,3-4,7H2,(H,43,44);/q;+1/p-1/t14-,19-,20-,21+,22-,24+;/m0./s1.
What are the key properties of lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate?
lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate has a molecular weight of 752.51 g/mol, XLogP of -0.69, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for lithium (2S,3S,4S,5R,6S)-6-[[5-[(2S)-2-[3-cyclopropyloxy-4-(difluoromethoxy)phenyl]-2-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-1,3-thiazol-5-yl]ethyl]-2-pyridinyl]oxy]-3,4,5-trihydroxyoxane-2-carboxylate is sourced from PubChem (CID 167528679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).