ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid

C188H236F12N6O42 — CID 158174414

IUPACethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@H]1O[C@@](C)(C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C37H45F2NO7.C35H41F2NO7.2C29H37F2NO8.C29H37F2NO7.C29H39F2NO5/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-4-29-24(2)30(42-21-25-14-8-5-9-15-25)31(43-22-26-16-10-6-11-17-26)34(3,45-29)35(36,37)20-28(32(39)40)38-33(41)44-23-27-18-12-7-13-19-27;2*1-4-23-19(2)24(37-16-20-11-7-5-8-12-20)25(39-18-36-3)26(40-23)29(30,31)15-22(27(33)34)32-28(35)38-17-21-13-9-6-10-14-21;1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);5-19,24,28-31H,4,20-23H2,1-3H3,(H,38,41)(H,39,40);2*5-14,19,22-26H,4,15-18H2,1-3H3,(H,32,35)(H,33,34);7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,20,23-26H,5-6,17-19,32H2,1-4H3/t26-,30?,31+,32-,33+,36+;24-,28?,29+,30-,31+,34+;19-,22+,23+,24-,25+,26-;19-,22-,23+,24-,25+,26-;2*20-,23?,24+,25-,26+,28+/m000000/s1
InChIKeyFXVIZRNVBZBPGV-JLTMZPNFSA-N
MW3479.93 g/mol
LogP34.44
Rot. Bonds82

About ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid

ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid (PubChem CID 158174414) has the molecular formula C188H236F12N6O42 and a molecular weight of 3479.93 g/mol. Its IUPAC name is ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid.

Molecular Properties

Compound Nameethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid
PubChem CID158174414
Molecular FormulaC188H236F12N6O42
Molecular Weight3479.93 g/mol
Exact Mass3477.63
IUPAC Nameethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid
SMILESCCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@H]1O[C@@](C)(C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C
InChIInChI=1S/C37H45F2NO7.C35H41F2NO7.2C29H37F2NO8.C29H37F2NO7.C29H39F2NO5/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-4-29-24(2)30(42-21-25-14-8-5-9-15-25)31(43-22-26-16-10-6-11-17-26)34(3,45-29)35(36,37)20-28(32(39)40)38-33(41)44-23-27-18-12-7-13-19-27;2*1-4-23-19(2)24(37-16-20-11-7-5-8-12-20)25(39-18-36-3)26(40-23)29(30,31)15-22(27(33)34)32-28(35)38-17-21-13-9-6-10-14-21;1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);5-19,24,28-31H,4,20-23H2,1-3H3,(H,38,41)(H,39,40);2*5-14,19,22-26H,4,15-18H2,1-3H3,(H,32,35)(H,33,34);7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,20,23-26H,5-6,17-19,32H2,1-4H3/t26-,30?,31+,32-,33+,36+;24-,28?,29+,30-,31+,34+;19-,22+,23+,24-,25+,26-;19-,22-,23+,24-,25+,26-;2*20-,23?,24+,25-,26+,28+/m000000/s1
InChIKeyFXVIZRNVBZBPGV-JLTMZPNFSA-N
XLogP34.44
TPSA597.88 Ų
H-Bond Donors8
H-Bond Acceptors40
Rotatable Bonds82
Heavy Atoms248
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003479.93
LogP ≤ 534.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1040

Analyze ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The IUPAC name of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid (CID 158174414) is ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid.
What is the SMILES notation for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The canonical SMILES for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid is CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)NC(=O)OCc1ccccc1.CCOC(=O)C(CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1)[N+](=O)[O-].CCOC(=O)C(N)CC(F)(F)[C@]1(C)O[C@H](CC)[C@H](C)[C@H](OCc2ccccc2)[C@H]1OCc1ccccc1.CC[C@H]1O[C@@](C)(C(F)(F)CC(NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C.CC[C@H]1O[C@H](C(F)(F)C[C@H](NC(=O)OCc2ccccc2)C(=O)O)[C@H](OCOC)[C@@H](OCc2ccccc2)[C@H]1C.
What is the InChIKey of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
The InChIKey is FXVIZRNVBZBPGV-JLTMZPNFSA-N. The full InChI is InChI=1S/C37H45F2NO7.C35H41F2NO7.2C29H37F2NO8.C29H37F2NO7.C29H39F2NO5/c1-5-31-26(3)32(44-23-27-16-10-7-11-17-27)33(45-24-28-18-12-8-13-19-28)36(4,47-31)37(38,39)22-30(34(41)43-6-2)40-35(42)46-25-29-20-14-9-15-21-29;1-4-29-24(2)30(42-21-25-14-8-5-9-15-25)31(43-22-26-16-10-6-11-17-26)34(3,45-29)35(36,37)20-28(32(39)40)38-33(41)44-23-27-18-12-7-13-19-27;2*1-4-23-19(2)24(37-16-20-11-7-5-8-12-20)25(39-18-36-3)26(40-23)29(30,31)15-22(27(33)34)32-28(35)38-17-21-13-9-6-10-14-21;1-5-24-20(3)25(37-18-21-13-9-7-10-14-21)26(38-19-22-15-11-8-12-16-22)28(4,39-24)29(30,31)17-23(32(34)35)27(33)36-6-2;1-5-24-20(3)25(35-18-21-13-9-7-10-14-21)26(36-19-22-15-11-8-12-16-22)28(4,37-24)29(30,31)17-23(32)27(33)34-6-2/h7-21,26,30-33H,5-6,22-25H2,1-4H3,(H,40,42);5-19,24,28-31H,4,20-23H2,1-3H3,(H,38,41)(H,39,40);2*5-14,19,22-26H,4,15-18H2,1-3H3,(H,32,35)(H,33,34);7-16,20,23-26H,5-6,17-19H2,1-4H3;7-16,20,23-26H,5-6,17-19,32H2,1-4H3/t26-,30?,31+,32-,33+,36+;24-,28?,29+,30-,31+,34+;19-,22+,23+,24-,25+,26-;19-,22-,23+,24-,25+,26-;2*20-,23?,24+,25-,26+,28+/m000000/s1.
What are the key properties of ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid?
ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid has a molecular weight of 3479.93 g/mol, XLogP of 34.44, 82 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-amino-4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluorobutanoate;4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-nitrobutanoate;ethyl 4-[(2R,3R,4S,5S,6R)-6-ethyl-2,5-dimethyl-3,4-bis(phenylmethoxy)oxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoate;(2S)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid;(2R)-4-[(2S,3R,4S,5S,6R)-6-ethyl-3-(methoxymethoxy)-5-methyl-4-phenylmethoxyoxan-2-yl]-4,4-difluoro-2-(phenylmethoxycarbonylamino)butanoic acid is sourced from PubChem (CID 158174414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).