Question 1

What is the IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen?

Accepted Answer

The IUPAC name of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen (CID 157399432) is [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen.

Question 2

What is the SMILES notation for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen?

Accepted Answer

The canonical SMILES for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen is COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)CNN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CN[C@H](C(N)=O)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].

Question 3

What is the InChIKey of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen?

Accepted Answer

The InChIKey is BMYTZSODWWKZKY-COHNSNITSA-N. The full InChI is InChI=1S/C43H67N5O9.C39H59N5O9.C36H61N5O9.C35H59N5O9.C35H53N3O7.C32H53N5O9.C31H53N3O7.C28H47N3O7.8H2/c1-28(2)18-19-35-42(5,57-35)40-39(54-6)34(20-21-43(40)27-55-43)56-37(51)17-13-8-7-9-14-22-46-36(50)26-45-25-33(49)38(52)31(24-30-15-11-10-12-16-30)47-41(53)32(48-44)23-29(3)4;1-26(2)16-17-32-38(3,53-32)36-35(50-4)31(18-19-39(36)25-51-39)52-34(48)15-11-6-5-7-12-20-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-13-9-8-10-14-27;1-23(2)13-14-29-35(5,50-29)33-32(47-6)28(15-16-36(33)22-48-36)49-31(45)12-10-8-7-9-11-17-39-30(44)21-38-19-26(42)27(43)20-40-34(46)25(41-37)18-24(3)4;1-22(2)13-14-27-34(5,49-27)32-31(46-6)26(15-16-35(32)21-47-35)48-29(44)12-10-8-7-9-11-17-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4;1-24(2)16-17-28-34(3,45-28)32-31(42-4)27(18-19-35(32)23-43-35)44-30(40)15-11-6-5-7-12-20-37-29(39)22-38-26(33(36)41)21-25-13-9-8-10-14-25;1-21(2)11-12-25-31(3,46-25)30-29(43-4)24(13-14-32(30)20-44-32)45-28(42)10-8-6-5-7-9-15-35-26(40)18-34-16-22(38)23(39)17-36-27(41)19-37-33;1-20(2)13-14-23-30(5,41-23)28-27(38-6)22(15-16-31(28)19-39-31)40-25(36)12-10-8-7-9-11-17-33-24(35)18-34-26(21(3)4)29(32)37;1-19(2)11-12-21-27(3,38-21)26-25(35-4)20(13-14-28(26)18-36-28)37-24(34)10-8-6-5-7-9-15-31-23(33)17-30-16-22(29)32;;;;;;;;/h10-12,15-16,18,29,31-32,34-35,39-40,45,48H,7-9,13-14,17,19-27,44H2,1-6H3,(H,46,50)(H,47,53);8-10,13-14,16,28,31-32,35-36,41,44H,5-7,11-12,15,17-25,40H2,1-4H3,(H,42,47)(H,43,49);13,24-25,28-29,32-33,38,41H,7-12,14-22,37H2,1-6H3,(H,39,44)(H,40,46);13,23,26-27,30-32,37,40H,7-12,14-21,36H2,1-6H3,(H,38,43)(H,39,45);8-10,13-14,16,26-28,31-32,38H,5-7,11-12,15,17-23H2,1-4H3,(H2,36,41)(H,37,39);11,24-25,29-30,34,37H,5-10,12-20,33H2,1-4H3,(H,35,40)(H,36,41);13,21-23,26-28,34H,7-12,14-19H2,1-6H3,(H2,32,37)(H,33,35);11,20-21,25-26,30H,5-10,12-18H2,1-4H3,(H2,29,32)(H,31,33);8*1H/t31-,32-,34?,35+,39?,40?,42?,43-;28-,31?,32+,35?,36?,38?,39-;25-,28?,29+,32?,33?,35?,36-;26?,27-,30+,31?,32?,34?,35+;26-,27?,28+,31?,32?,34?,35-;24?,25-,29?,30?,31?,32+;22?,23-,26+,27?,28?,30?,31+;20?,21-,25?,26?,27?,28+;;;;;;;;/m00010111......../s1.

Question 4

What are the key properties of [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen?

Accepted Answer

[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen has a molecular weight of 5354.99 g/mol, XLogP of 19.94, 173 rotatable bonds, 34 hydrogen bond donors, and 84 hydrogen bond acceptors.

Question 5

Where does this data come from?

Accepted Answer

All data for [(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen is sourced from PubChem (CID 157399432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Compound Name	[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen
PubChem CID	157399432
Molecular Formula	C279H468N34O66
Molecular Weight	5354.99 g/mol
Exact Mass	5351.43
IUPAC Name	[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[(2-amino-2-oxoethyl)amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[(2-hydrazinylacetyl)amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-methylbutanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[(4S)-4-[[(2S)-2-hydrazinyl-4-methylpentanoyl]amino]-2,3-dioxo-5-phenylpentyl]amino]acetyl]amino]octanoate;[(3R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-[[2-[[4-[[(2S)-2-hydrazinyl-3-phenylpropanoyl]amino]-2,3-dioxobutyl]amino]acetyl]amino]octanoate;molecular hydrogen
SMILES	COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)CNN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@@H](NN)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)CNC(=O)[C@H](Cc2ccccc2)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(=O)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CC(C)C)NN)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CNCC(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CN[C@@H](Cc2ccccc2)C(N)=O)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.COC1C(OC(=O)CCCCCCCNC(=O)CN[C@H](C(N)=O)C(C)C)CC[C@]2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChI	InChI=1S/C43H67N5O9.C39H59N5O9.C36H61N5O9.C35H59N5O9.C35H53N3O7.C32H53N5O9.C31H53N3O7.C28H47N3O7.8H2/c1-28(2)18-19-35-42(5,57-35)40-39(54-6)34(20-21-43(40)27-55-43)56-37(51)17-13-8-7-9-14-22-46-36(50)26-45-25-33(49)38(52)31(24-30-15-11-10-12-16-30)47-41(53)32(48-44)23-29(3)4;1-26(2)16-17-32-38(3,53-32)36-35(50-4)31(18-19-39(36)25-51-39)52-34(48)15-11-6-5-7-12-20-42-33(47)24-41-22-29(45)30(46)23-43-37(49)28(44-40)21-27-13-9-8-10-14-27;1-23(2)13-14-29-35(5,50-29)33-32(47-6)28(15-16-36(33)22-48-36)49-31(45)12-10-8-7-9-11-17-39-30(44)21-38-19-26(42)27(43)20-40-34(46)25(41-37)18-24(3)4;1-22(2)13-14-27-34(5,49-27)32-31(46-6)26(15-16-35(32)21-47-35)48-29(44)12-10-8-7-9-11-17-38-28(43)20-37-18-24(41)25(42)19-39-33(45)30(40-36)23(3)4;1-24(2)16-17-28-34(3,45-28)32-31(42-4)27(18-19-35(32)23-43-35)44-30(40)15-11-6-5-7-12-20-37-29(39)22-38-26(33(36)41)21-25-13-9-8-10-14-25;1-21(2)11-12-25-31(3,46-25)30-29(43-4)24(13-14-32(30)20-44-32)45-28(42)10-8-6-5-7-9-15-35-26(40)18-34-16-22(38)23(39)17-36-27(41)19-37-33;1-20(2)13-14-23-30(5,41-23)28-27(38-6)22(15-16-31(28)19-39-31)40-25(36)12-10-8-7-9-11-17-33-24(35)18-34-26(21(3)4)29(32)37;1-19(2)11-12-21-27(3,38-21)26-25(35-4)20(13-14-28(26)18-36-28)37-24(34)10-8-6-5-7-9-15-31-23(33)17-30-16-22(29)32;;;;;;;;/h10-12,15-16,18,29,31-32,34-35,39-40,45,48H,7-9,13-14,17,19-27,44H2,1-6H3,(H,46,50)(H,47,53);8-10,13-14,16,28,31-32,35-36,41,44H,5-7,11-12,15,17-25,40H2,1-4H3,(H,42,47)(H,43,49);13,24-25,28-29,32-33,38,41H,7-12,14-22,37H2,1-6H3,(H,39,44)(H,40,46);13,23,26-27,30-32,37,40H,7-12,14-21,36H2,1-6H3,(H,38,43)(H,39,45);8-10,13-14,16,26-28,31-32,38H,5-7,11-12,15,17-23H2,1-4H3,(H2,36,41)(H,37,39);11,24-25,29-30,34,37H,5-10,12-20,33H2,1-4H3,(H,35,40)(H,36,41);13,21-23,26-28,34H,7-12,14-19H2,1-6H3,(H2,32,37)(H,33,35);11,20-21,25-26,30H,5-10,12-18H2,1-4H3,(H2,29,32)(H,31,33);8*1H/t31-,32-,34?,35+,39?,40?,42?,43-;28-,31?,32+,35?,36?,38?,39-;25-,28?,29+,32?,33?,35?,36-;26?,27-,30+,31?,32?,34?,35+;26-,27?,28+,31?,32?,34?,35-;24?,25-,29?,30?,31?,32+;22?,23-,26+,27?,28?,30?,31+;20?,21-,25?,26?,27?,28+;;;;;;;;/m00010111......../s1
InChIKey	BMYTZSODWWKZKY-COHNSNITSA-N
XLogP	19.94
TPSA	1449.48 Å²
H-Bond Donors	34
H-Bond Acceptors	84
Rotatable Bonds	173
Heavy Atoms	379
Complexity	—

Rule	Value
MW ≤ 500	5354.99
LogP ≤ 5	19.94
H-Bond Donors ≤ 5	34
H-Bond Acceptors ≤ 10	84

Molecular Properties

Lipinski Rule of Five

Related Compounds

Frequently Asked Questions