(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen

C276H420ClN21O62S6 — CID 161093708

IUPAC(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CSC1CC(=O)N(CCOCCOCCN2C(=O)CC(SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(CO)c4Cl)C/C(C)=C/C=C/[C@@H](CO)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)C2=O)C1=O.[H][H].[H][H]
InChIInChI=1S/C61H90N4O13S.C61H92N4O12S.C52H82N4O11S.C52H84N4O10S.C50H68ClN5O16S2.2H2/c1-13-40(6)56(51(76-10)35-53(69)64-30-20-24-48(64)57(77-11)41(7)49(67)33-45(60(73)74)31-42-21-16-14-17-22-42)62(8)58(71)47(38(2)3)34-50(68)55(39(4)5)63(9)61(75)78-37-44-27-25-43(26-28-44)32-46(66)23-18-15-19-29-65-54(70)36-52(79-12)59(65)72;1-14-40(6)56(51(75-11)35-53(69)64-31-21-25-48(64)58(76-12)42(8)49(67)32-41(7)57(71)45-22-17-15-18-23-45)62(9)59(72)47(38(2)3)34-50(68)55(39(4)5)63(10)61(74)77-37-44-28-26-43(27-29-44)33-46(66)24-19-16-20-30-65-54(70)36-52(78-13)60(65)73;1-13-34(6)48(42(66-10)30-45(60)55-26-20-23-39(55)49(67-11)35(7)40(57)28-37(52(64)65)27-36-21-16-14-17-22-36)54(9)50(62)38(32(2)3)29-41(58)47(33(4)5)53(8)44(59)24-18-15-19-25-56-46(61)31-43(68-12)51(56)63;1-14-34(6)48(42(65-11)30-45(60)55-27-21-24-39(55)50(66-12)36(8)40(57)28-35(7)49(62)37-22-17-15-18-23-37)54(10)51(63)38(32(2)3)29-41(58)47(33(4)5)53(9)44(59)25-19-16-20-26-56-46(61)31-43(67-13)52(56)64;1-28-9-8-10-33(27-58)50(67)25-35(70-48(66)52-50)29(2)44-49(4,72-44)38(24-40(60)54(6)34-21-31(19-28)20-32(26-57)43(34)51)71-47(65)30(3)53(5)39(59)11-18-74-37-23-42(62)56(46(37)64)13-15-69-17-16-68-14-12-55-41(61)22-36(73-7)45(55)63;;/h14,16-17,21-22,25-28,38-41,45,47-48,51-52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);15,17-18,22-23,26-29,38-42,47-48,51-52,55-58,71H,14,16,19-21,24-25,30-37H2,1-13H3;14,16-17,21-22,32-35,37-39,42-43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);15,17-18,22-23,32-36,38-39,42-43,47-50,62H,14,16,19-21,24-31H2,1-13H3;8-10,20-21,29-30,33,35-38,44,57-58,67H,11-19,22-27H2,1-7H3,(H,52,66);2*1H/b;;;;10-8+,28-9+;;/t40-,41-,45+,47-,48-,51+,52?,55-,56-,57+;40-,41-,42-,47-,48-,51+,52?,55-,56-,57+,58+;34-,35-,37+,38-,39-,42+,43?,47-,48-,49+;34-,35-,36-,38-,39-,42+,43?,47-,48-,49+,50+;29-,30-,33+,35+,36?,37?,38+,44+,49+,50+;;/m00001../s1
InChIKeyUHMXLSGISDMDNY-DKUHGZGBSA-N
MW5252.34 g/mol
LogP33.85
Rot. Bonds145

About (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen

(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen (PubChem CID 161093708) has the molecular formula C276H420ClN21O62S6 and a molecular weight of 5252.34 g/mol. Its IUPAC name is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen.

Molecular Properties

Compound Name(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen
PubChem CID161093708
Molecular FormulaC276H420ClN21O62S6
Molecular Weight5252.34 g/mol
Exact Mass5247.84
IUPAC Name(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CSC1CC(=O)N(CCOCCOCCN2C(=O)CC(SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(CO)c4Cl)C/C(C)=C/C=C/[C@@H](CO)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)C2=O)C1=O.[H][H].[H][H]
InChIInChI=1S/C61H90N4O13S.C61H92N4O12S.C52H82N4O11S.C52H84N4O10S.C50H68ClN5O16S2.2H2/c1-13-40(6)56(51(76-10)35-53(69)64-30-20-24-48(64)57(77-11)41(7)49(67)33-45(60(73)74)31-42-21-16-14-17-22-42)62(8)58(71)47(38(2)3)34-50(68)55(39(4)5)63(9)61(75)78-37-44-27-25-43(26-28-44)32-46(66)23-18-15-19-29-65-54(70)36-52(79-12)59(65)72;1-14-40(6)56(51(75-11)35-53(69)64-31-21-25-48(64)58(76-12)42(8)49(67)32-41(7)57(71)45-22-17-15-18-23-45)62(9)59(72)47(38(2)3)34-50(68)55(39(4)5)63(10)61(74)77-37-44-28-26-43(27-29-44)33-46(66)24-19-16-20-30-65-54(70)36-52(78-13)60(65)73;1-13-34(6)48(42(66-10)30-45(60)55-26-20-23-39(55)49(67-11)35(7)40(57)28-37(52(64)65)27-36-21-16-14-17-22-36)54(9)50(62)38(32(2)3)29-41(58)47(33(4)5)53(8)44(59)24-18-15-19-25-56-46(61)31-43(68-12)51(56)63;1-14-34(6)48(42(65-11)30-45(60)55-27-21-24-39(55)50(66-12)36(8)40(57)28-35(7)49(62)37-22-17-15-18-23-37)54(10)51(63)38(32(2)3)29-41(58)47(33(4)5)53(9)44(59)25-19-16-20-26-56-46(61)31-43(67-13)52(56)64;1-28-9-8-10-33(27-58)50(67)25-35(70-48(66)52-50)29(2)44-49(4,72-44)38(24-40(60)54(6)34-21-31(19-28)20-32(26-57)43(34)51)71-47(65)30(3)53(5)39(59)11-18-74-37-23-42(62)56(46(37)64)13-15-69-17-16-68-14-12-55-41(61)22-36(73-7)45(55)63;;/h14,16-17,21-22,25-28,38-41,45,47-48,51-52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);15,17-18,22-23,26-29,38-42,47-48,51-52,55-58,71H,14,16,19-21,24-25,30-37H2,1-13H3;14,16-17,21-22,32-35,37-39,42-43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);15,17-18,22-23,32-36,38-39,42-43,47-50,62H,14,16,19-21,24-31H2,1-13H3;8-10,20-21,29-30,33,35-38,44,57-58,67H,11-19,22-27H2,1-7H3,(H,52,66);2*1H/b;;;;10-8+,28-9+;;/t40-,41-,45+,47-,48-,51+,52?,55-,56-,57+;40-,41-,42-,47-,48-,51+,52?,55-,56-,57+,58+;34-,35-,37+,38-,39-,42+,43?,47-,48-,49+;34-,35-,36-,38-,39-,42+,43?,47-,48-,49+,50+;29-,30-,33+,35+,36?,37?,38+,44+,49+,50+;;/m00001../s1
InChIKeyUHMXLSGISDMDNY-DKUHGZGBSA-N
XLogP33.85
TPSA1042.99 Ų
H-Bond Donors8
H-Bond Acceptors66
Rotatable Bonds145
Heavy Atoms366
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005252.34
LogP ≤ 533.85
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1066

Analyze (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen with MolForge

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Related Compounds

[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methyl-6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanamide;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;[4-[7-(3-methyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 159204537
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,5S)-4-[[(2S,5S)-5-[[4-[[(2R,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoylamino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid;(2S,5S)-5-[6-(3-butylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl-methylamino]-N-[(3R,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-4-oxo-2-propan-2-ylheptanamide;[(1S,2R,3S,5R,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[1-[(4-acetylcyclohexyl)methyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl-methylamino]propanoate
CID 158330455
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
CID 58298143
[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate
CID 58078478
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 158086787
(2R,5R,6R)-6-[(2S)-1-acetylpyrrolidin-2-yl]-2-benzyl-6-methoxy-5-methyl-4-oxohexanoic acid;(1R,2R,5S,6R)-1-[(2S)-1-acetylpyrrolidin-2-yl]-6-hydroxy-1-methoxy-2,5-dimethyl-6-phenylhexan-3-one;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-3-methoxy-5-methylheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 160736204
[4-[[2-[3-(carbamoylamino)propyl]-5-[3-(3,4-dimethoxyphenyl)propanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-[6-[[1-[2-(6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl)pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;[(6S,16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[[4-[4-(4-formyl-3-methoxyphenyl)butanoyl]cyclohexyl]methylamino]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate;[(6S,16E,18E)-11-chloro-21-hydroxy-12,20-dimethoxy-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl] (2S)-2-[3-[2-[4-(4-formyl-3-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]sulfanylpropanoyl-methylamino]propanoate
CID 163948874
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(5R,6R)-2-benzyl-6-methoxy-5-methyl-6-[(2S)-1-methylpyrrolidin-2-yl]-4-oxohexanoic acid;(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-1-[(2S)-1-methylpyrrolidin-2-yl]-6-phenylhexan-3-one;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;bis([4-[[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methyl N-[(3S,6S)-6-[[(3S,4S,5R)-5-methoxy-3-methyl-7-oxooctan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate)
CID 161433491
[(1S,2R,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2S)-2-[methyl-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]propanoate
CID 90244153
(2,5-dioxopyrrolidin-1-yl) 4-[4-[N-[4-[[3-[[(3S,6R)-9-(carbamoylamino)-6-[[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]phenyl]carbamoyl]-2-methyl-4-oxononan-3-yl]amino]-3-oxopropyl]disulfanyl]-4-methyl-2-oxopentyl]-C-methylcarbonimidoyl]-3-hydroxyphenoxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[4-[(E)-N-[[3-[[3-[[(2S)-1-[[(1S,2R,3S,5S,6S,16E,18E,20R,21S)-11-chloro-21-hydroxy-20-methoxy-2,5,9,12,16-pentamethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10,12,14(26),16,18-pentaen-6-yl]oxy]-1-oxopropan-2-yl]-methylamino]-3-oxopropyl]disulfanyl]-3-methylbutanoyl]amino]-C-methylcarbonimidoyl]-3-hydroxyphenoxy]butanoate;(2,5-dioxopyrrolidin-1-yl) 4-[3-hydroxy-4-[N-[4-[[3-[[(3S,6R)-7-[4-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylcarbamoyl]oxymethyl]anilino]-2,6-dimethyl-4,7-dioxoheptan-3-yl]amino]-3-oxopropyl]disulfanyl]-4-methyl-2-oxopentyl]-C-methylcarbonimidoyl]phenoxy]butanoate
CID 172918827
(2R,5R,6R)-2-benzyl-6-[(2S)-1-[(3R,4S,5S)-4-[[(2S,5S)-5-[[4-[[7-(3-ethylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]amino]phenyl]methoxycarbonyl-methylamino]-6-methyl-4-oxo-2-propan-2-ylheptanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-6-methoxy-5-methyl-4-oxohexanoic acid
CID 167608557
(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide
CID 58078479

Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen?
The IUPAC name of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen (CID 161093708) is (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen.
What is the SMILES notation for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen?
The canonical SMILES for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](Cc1ccccc1)C(=O)O)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)CCCCCN1C(=O)CC(SC)C1=O)C(C)C.CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(CC(=O)CCCCCN2C(=O)CC(SC)C2=O)cc1)C(C)C.CSC1CC(=O)N(CCOCCOCCN2C(=O)CC(SCCC(=O)N(C)[C@H](C)C(=O)O[C@H]3CC(=O)N(C)c4cc(cc(CO)c4Cl)C/C(C)=C/C=C/[C@@H](CO)[C@@]4(O)C[C@H](OC(=O)N4)[C@@H](C)[C@@H]4O[C@@]34C)C2=O)C1=O.[H][H].[H][H].
What is the InChIKey of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen?
The InChIKey is UHMXLSGISDMDNY-DKUHGZGBSA-N. The full InChI is InChI=1S/C61H90N4O13S.C61H92N4O12S.C52H82N4O11S.C52H84N4O10S.C50H68ClN5O16S2.2H2/c1-13-40(6)56(51(76-10)35-53(69)64-30-20-24-48(64)57(77-11)41(7)49(67)33-45(60(73)74)31-42-21-16-14-17-22-42)62(8)58(71)47(38(2)3)34-50(68)55(39(4)5)63(9)61(75)78-37-44-27-25-43(26-28-44)32-46(66)23-18-15-19-29-65-54(70)36-52(79-12)59(65)72;1-14-40(6)56(51(75-11)35-53(69)64-31-21-25-48(64)58(76-12)42(8)49(67)32-41(7)57(71)45-22-17-15-18-23-45)62(9)59(72)47(38(2)3)34-50(68)55(39(4)5)63(10)61(74)77-37-44-28-26-43(27-29-44)33-46(66)24-19-16-20-30-65-54(70)36-52(78-13)60(65)73;1-13-34(6)48(42(66-10)30-45(60)55-26-20-23-39(55)49(67-11)35(7)40(57)28-37(52(64)65)27-36-21-16-14-17-22-36)54(9)50(62)38(32(2)3)29-41(58)47(33(4)5)53(8)44(59)24-18-15-19-25-56-46(61)31-43(68-12)51(56)63;1-14-34(6)48(42(65-11)30-45(60)55-27-21-24-39(55)50(66-12)36(8)40(57)28-35(7)49(62)37-22-17-15-18-23-37)54(10)51(63)38(32(2)3)29-41(58)47(33(4)5)53(9)44(59)25-19-16-20-26-56-46(61)31-43(67-13)52(56)64;1-28-9-8-10-33(27-58)50(67)25-35(70-48(66)52-50)29(2)44-49(4,72-44)38(24-40(60)54(6)34-21-31(19-28)20-32(26-57)43(34)51)71-47(65)30(3)53(5)39(59)11-18-74-37-23-42(62)56(46(37)64)13-15-69-17-16-68-14-12-55-41(61)22-36(73-7)45(55)63;;/h14,16-17,21-22,25-28,38-41,45,47-48,51-52,55-57H,13,15,18-20,23-24,29-37H2,1-12H3,(H,73,74);15,17-18,22-23,26-29,38-42,47-48,51-52,55-58,71H,14,16,19-21,24-25,30-37H2,1-13H3;14,16-17,21-22,32-35,37-39,42-43,47-49H,13,15,18-20,23-31H2,1-12H3,(H,64,65);15,17-18,22-23,32-36,38-39,42-43,47-50,62H,14,16,19-21,24-31H2,1-13H3;8-10,20-21,29-30,33,35-38,44,57-58,67H,11-19,22-27H2,1-7H3,(H,52,66);2*1H/b;;;;10-8+,28-9+;;/t40-,41-,45+,47-,48-,51+,52?,55-,56-,57+;40-,41-,42-,47-,48-,51+,52?,55-,56-,57+,58+;34-,35-,37+,38-,39-,42+,43?,47-,48-,49+;34-,35-,36-,38-,39-,42+,43?,47-,48-,49+,50+;29-,30-,33+,35+,36?,37?,38+,44+,49+,50+;;/m00001../s1.
What are the key properties of (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen?
(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen has a molecular weight of 5252.34 g/mol, XLogP of 33.85, 145 rotatable bonds, 8 hydrogen bond donors, and 66 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;(2R,5R,6R)-2-benzyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methoxycarbonyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid;[(1S,2R,3S,5S,6S,16E,18E,20S,21S)-11-chloro-21-hydroxy-12,20-bis(hydroxymethyl)-2,5,9,16-tetramethyl-8,23-dioxo-4,24-dioxa-9,22-diazatetracyclo[19.3.1.110,14.03,5]hexacosa-10(26),11,13,16,18-pentaen-6-yl] (2R)-2-[methyl-[3-[1-[2-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]ethyl]-2,5-dioxopyrrolidin-3-yl]sulfanylpropanoyl]amino]propanoate;(2S,5S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,6-dimethyl-5-[methyl-[6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanoyl]amino]-4-oxo-2-propan-2-ylheptanamide;[4-[7-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)-2-oxoheptyl]phenyl]methyl N-[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R,5S,6R)-6-hydroxy-1-methoxy-2,5-dimethyl-3-oxo-6-phenylhexyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-N-methylcarbamate;molecular hydrogen is sourced from PubChem (CID 161093708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).