(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride

C175H216Cl3N11O59P4S6 — CID 157087315

IUPAC(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.Cl.O=S(=O)(Cl)c1ccc(OCc2ccccc2)cc1.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C52H61N2O14PS.C44H54N3O13PS.C31H43N2O14PS.C30H42N3O13PS.C13H11ClO3S.C5H4ClNO2S.ClH/c1-37(2)30-54(70(59,60)45-25-23-43(24-26-45)62-32-40-13-7-4-8-14-40)31-48(55)47(53-52(57)67-49-35-64-51-46(49)27-28-61-51)29-39-19-21-44(22-20-39)65-36-69(58,66-34-42-17-11-6-12-18-42)68-38(3)50(56)63-33-41-15-9-5-10-16-41;1-31(2)25-47(62(52,53)37-15-10-21-45-24-37)26-40(48)39(46-44(50)59-41-29-56-43-38(41)20-22-54-43)23-33-16-18-36(19-17-33)57-30-61(51,58-28-35-13-8-5-9-14-35)60-32(3)42(49)55-27-34-11-6-4-7-12-34;1-19(2)15-33(49(41,42)24-10-6-22(34)7-11-24)16-27(35)26(32-31(38)46-28-17-44-30-25(28)12-13-43-30)14-21-4-8-23(9-5-21)45-18-48(39,40)47-20(3)29(36)37;1-19(2)15-33(48(40,41)23-5-4-11-31-14-23)16-26(34)25(32-30(37)45-27-17-43-29-24(27)10-12-42-29)13-21-6-8-22(9-7-21)44-18-47(38,39)46-20(3)28(35)36;14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;6-10(8,9)5-2-1-3-7-4-5;/h4-26,37-38,46-49,51,55H,27-36H2,1-3H3,(H,53,57);4-19,21,24,31-32,38-41,43,48H,20,22-23,25-30H2,1-3H3,(H,46,50);4-11,19-20,25-28,30,34-35H,12-18H2,1-3H3,(H,32,38)(H,36,37)(H,39,40);4-9,11,14,19-20,24-27,29,34H,10,12-13,15-18H2,1-3H3,(H,32,37)(H,35,36)(H,38,39);1-9H,10H2;1-4H;1H/t38-,46-,47-,48+,49-,51+,69?;32-,38-,39-,40+,41-,43+,61?;20-,25-,26-,27+,28-,30+;20-,24-,25-,26+,27-,29+;;;/m0000.../s1
InChIKeyRXTOASGXSLKNOT-VVTCCHGWSA-N
MW3840.33 g/mol
LogP23.68
Rot. Bonds86

About (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride

(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride (PubChem CID 157087315) has the molecular formula C175H216Cl3N11O59P4S6 and a molecular weight of 3840.33 g/mol. Its IUPAC name is (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride
PubChem CID157087315
Molecular FormulaC175H216Cl3N11O59P4S6
Molecular Weight3840.33 g/mol
Exact Mass3836.06
IUPAC Name(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride
SMILESCC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.Cl.O=S(=O)(Cl)c1ccc(OCc2ccccc2)cc1.O=S(=O)(Cl)c1cccnc1
InChIInChI=1S/C52H61N2O14PS.C44H54N3O13PS.C31H43N2O14PS.C30H42N3O13PS.C13H11ClO3S.C5H4ClNO2S.ClH/c1-37(2)30-54(70(59,60)45-25-23-43(24-26-45)62-32-40-13-7-4-8-14-40)31-48(55)47(53-52(57)67-49-35-64-51-46(49)27-28-61-51)29-39-19-21-44(22-20-39)65-36-69(58,66-34-42-17-11-6-12-18-42)68-38(3)50(56)63-33-41-15-9-5-10-16-41;1-31(2)25-47(62(52,53)37-15-10-21-45-24-37)26-40(48)39(46-44(50)59-41-29-56-43-38(41)20-22-54-43)23-33-16-18-36(19-17-33)57-30-61(51,58-28-35-13-8-5-9-14-35)60-32(3)42(49)55-27-34-11-6-4-7-12-34;1-19(2)15-33(49(41,42)24-10-6-22(34)7-11-24)16-27(35)26(32-31(38)46-28-17-44-30-25(28)12-13-43-30)14-21-4-8-23(9-5-21)45-18-48(39,40)47-20(3)29(36)37;1-19(2)15-33(48(40,41)23-5-4-11-31-14-23)16-26(34)25(32-30(37)45-27-17-43-29-24(27)10-12-42-29)13-21-6-8-22(9-7-21)44-18-47(38,39)46-20(3)28(35)36;14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;6-10(8,9)5-2-1-3-7-4-5;/h4-26,37-38,46-49,51,55H,27-36H2,1-3H3,(H,53,57);4-19,21,24,31-32,38-41,43,48H,20,22-23,25-30H2,1-3H3,(H,46,50);4-11,19-20,25-28,30,34-35H,12-18H2,1-3H3,(H,32,38)(H,36,37)(H,39,40);4-9,11,14,19-20,24-27,29,34H,10,12-13,15-18H2,1-3H3,(H,32,37)(H,35,36)(H,38,39);1-9H,10H2;1-4H;1H/t38-,46-,47-,48+,49-,51+,69?;32-,38-,39-,40+,41-,43+,61?;20-,25-,26-,27+,28-,30+;20-,24-,25-,26+,27-,29+;;;/m0000.../s1
InChIKeyRXTOASGXSLKNOT-VVTCCHGWSA-N
XLogP23.68
TPSA931.48 Ų
H-Bond Donors13
H-Bond Acceptors58
Rotatable Bonds86
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003840.33
LogP ≤ 523.68
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1058

Analyze (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride with MolForge

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Launch Full Analysis

Related Compounds

(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
CID 16729889
(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenoxyphosphoryl]oxypropanoate
CID 159533887
(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[[4-(hydroxymethyl)phenyl]sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid
CID 16729926
[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-ethoxyphosphinic acid
CID 89111725
[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methyl-phenoxyphosphinic acid
CID 16729937
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-[4-(trifluoromethoxy)phenyl]sulfonylamino]butan-2-yl]carbamate
CID 16729906
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-4-[[4-(diphenoxyphosphorylmethoxy)phenyl]sulfonyl-(2-methylpropyl)amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate;[4-[[(2R,3S)-3-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-2-hydroxy-4-phenylbutyl]-(2-methylpropyl)sulfamoyl]phenoxy]methylphosphonic acid
CID 162265201
[(3aS,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]-3-hydroxy-4-[2-methylpropyl-(3-nitrophenyl)sulfonylamino]butan-2-yl]carbamate
CID 58652379
2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl N-[(2S,3R)-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]-1-phenylbutan-2-yl]carbamate
CID 10392741
benzyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate
CID 90939062
ethyl (2R)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-propan-2-yloxyphosphoryl]oxypropanoate
CID 58652385
[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl] N-[(2S,3R)-1-[4-[[ethoxy(phenoxy)phosphoryl]methoxy]phenyl]-3-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(2-methylpropyl)amino]butan-2-yl]carbamate
CID 16729728

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride?
The IUPAC name of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride (CID 157087315) is (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride.
What is the SMILES notation for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride?
The canonical SMILES for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride is CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(O)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(O)O[C@@H](C)C(=O)O)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1ccc(OCc2ccccc2)cc1.CC(C)CN(C[C@@H](O)[C@H](Cc1ccc(OCP(=O)(OCc2ccccc2)O[C@@H](C)C(=O)OCc2ccccc2)cc1)NC(=O)O[C@H]1CO[C@H]2OCC[C@H]21)S(=O)(=O)c1cccnc1.Cl.O=S(=O)(Cl)c1ccc(OCc2ccccc2)cc1.O=S(=O)(Cl)c1cccnc1.
What is the InChIKey of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride?
The InChIKey is RXTOASGXSLKNOT-VVTCCHGWSA-N. The full InChI is InChI=1S/C52H61N2O14PS.C44H54N3O13PS.C31H43N2O14PS.C30H42N3O13PS.C13H11ClO3S.C5H4ClNO2S.ClH/c1-37(2)30-54(70(59,60)45-25-23-43(24-26-45)62-32-40-13-7-4-8-14-40)31-48(55)47(53-52(57)67-49-35-64-51-46(49)27-28-61-51)29-39-19-21-44(22-20-39)65-36-69(58,66-34-42-17-11-6-12-18-42)68-38(3)50(56)63-33-41-15-9-5-10-16-41;1-31(2)25-47(62(52,53)37-15-10-21-45-24-37)26-40(48)39(46-44(50)59-41-29-56-43-38(41)20-22-54-43)23-33-16-18-36(19-17-33)57-30-61(51,58-28-35-13-8-5-9-14-35)60-32(3)42(49)55-27-34-11-6-4-7-12-34;1-19(2)15-33(49(41,42)24-10-6-22(34)7-11-24)16-27(35)26(32-31(38)46-28-17-44-30-25(28)12-13-43-30)14-21-4-8-23(9-5-21)45-18-48(39,40)47-20(3)29(36)37;1-19(2)15-33(48(40,41)23-5-4-11-31-14-23)16-26(34)25(32-30(37)45-27-17-43-29-24(27)10-12-42-29)13-21-6-8-22(9-7-21)44-18-47(38,39)46-20(3)28(35)36;14-18(15,16)13-8-6-12(7-9-13)17-10-11-4-2-1-3-5-11;6-10(8,9)5-2-1-3-7-4-5;/h4-26,37-38,46-49,51,55H,27-36H2,1-3H3,(H,53,57);4-19,21,24,31-32,38-41,43,48H,20,22-23,25-30H2,1-3H3,(H,46,50);4-11,19-20,25-28,30,34-35H,12-18H2,1-3H3,(H,32,38)(H,36,37)(H,39,40);4-9,11,14,19-20,24-27,29,34H,10,12-13,15-18H2,1-3H3,(H,32,37)(H,35,36)(H,38,39);1-9H,10H2;1-4H;1H/t38-,46-,47-,48+,49-,51+,69?;32-,38-,39-,40+,41-,43+,61?;20-,25-,26-,27+,28-,30+;20-,24-,25-,26+,27-,29+;;;/m0000.../s1.
What are the key properties of (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride?
(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride has a molecular weight of 3840.33 g/mol, XLogP of 23.68, 86 rotatable bonds, 13 hydrogen bond donors, and 58 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[(4-hydroxyphenyl)sulfonyl-(2-methylpropyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;(2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-hydroxyphosphoryl]oxypropanoic acid;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl-(4-phenylmethoxyphenyl)sulfonylamino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;benzyl (2S)-2-[[4-[(2S,3R)-2-[[(3aS,4R,6aR)-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-4-yl]oxycarbonylamino]-3-hydroxy-4-[2-methylpropyl(pyridin-3-ylsulfonyl)amino]butyl]phenoxy]methyl-phenylmethoxyphosphoryl]oxypropanoate;4-phenylmethoxybenzenesulfonyl chloride;pyridine-3-sulfonyl chloride;hydrochloride is sourced from PubChem (CID 157087315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).