2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

C260H372BrN40O74P3S4 — CID 167589939

IUPAC2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
SMILESC#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](CC)C(=O)O)OC)C(C)C)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1)C(C)C)[C@@H](C)CC)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)Nc1cc2c3c([nH]c2cc1OCOP(=O)(O)O)SC[C@@H]1NC(=O)CCC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC1=O)C3.C#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CCC)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)C#C.C/C=C(\Br)C(=O)NCC1OCC(C(=O)Nc2cc3c4c([nH]c3cc2OCOP(=O)(O)O)SC[C@@H]2NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)O)NC2=O)C4)CO1.O=C=O
InChIInChI=1S/C54H76N6O10S.C52H81N5O13.C51H72BrN10O19PS.C51H77N10O12PS.C51H66N9O18PS.CO2/c1-16-34(10)41(28-46(64)49(33(8)9)60(15)53(68)35(11)25-45(63)36(12)55-50(66)42(27-40(62)17-2)57-48(65)18-3)54(69)59(14)44(32(6)7)29-47(70-37(13)61)52-58-43(30-71-52)51(67)56-39(24-31(4)5)26-38-22-20-19-21-23-38;1-17-31(9)47(43(69-15)28-45(63)57-23-21-22-39(57)48(70-16)33(11)40(59)25-35(18-2)52(67)68)56(14)51(66)37(29(5)6)27-42(61)46(30(7)8)55(13)50(65)32(10)24-41(60)34(12)53-49(64)38(26-36(58)19-3)54-44(62)20-4;1-6-24(4)43-37(64)10-26-9-30-29-12-33(57-45(69)27-20-78-42(79-21-27)18-55-46(70)31(52)8-3)38(80-23-81-82(75,76)77)13-32(29)59-50(30)83-22-35(56-40(66)17-54-49(73)44(25(5)7-2)60-39(65)16-53-15-26)47(71)58-34(14-41(67)68)51(74)62-19-28(63)11-36(62)48(72)61-43;1-11-17-37(28-36-19-20-43(63)39(29-36)54-48(67)21-24-71-26-27-72-25-22-52-74(70,58-56-46(65)13-3)59-57-47(66)14-4)53-49(68)40-32-75-50(55-40)45(73-35(8)62)31-42(33(5)6)61(10)51(69)38(34(7)12-2)30-44(64)41-18-15-16-23-60(41)9;1-7-25(5)45-38(63)11-12-42(66)54-36-23-80-50-31(30-17-33(40(18-32(30)57-50)77-24-78-79(74,75)76)55-47(70)34(15-28(61)9-3)53-41(65)10-4)13-27(20-52-21-43(67)58-45)14-39(64)46(26(6)8-2)59-49(72)37-16-29(62)22-60(37)51(73)35(19-44(68)69)56-48(36)71;2-1-3/h2-3,19-23,30-36,39,41-42,44,47,49H,16,24-29H2,1,4-15H3,(H,55,66)(H,56,67)(H,57,65);3-4,29-35,37-39,43,46-48H,17-18,21-28H2,1-2,5-16H3,(H,53,64)(H,54,62)(H,67,68);8,12-13,24-28,34-36,42-44,53,59,63H,6-7,9-11,14-23H2,1-5H3,(H,54,73)(H,55,70)(H,56,66)(H,57,69)(H,58,71)(H,60,65)(H,61,72)(H,67,68)(H2,75,76,77);3-4,19-20,29,32-34,37-38,41-42,45,63H,11-12,15-18,21-28,30-31H2,1-2,5-10H3,(H,53,68)(H,54,67)(H,56,65)(H,57,66)(H3,52,58,59,70);3-4,17-18,25-27,29,34-37,45-46,52,57,62H,7-8,11-16,19-24H2,1-2,5-6H3,(H,53,65)(H,54,66)(H,55,70)(H,56,71)(H,58,67)(H,59,72)(H,68,69)(H2,74,75,76);/b;;31-8-;;;/t34-,35+,36-,39+,41-,42?,44+,47+,49-;31-,32+,33-,34-,35+,37-,38?,39-,43+,46-,47-,48+;24-,25-,26+,27?,28+,34-,35-,36-,42?,43-,44-;34-,37+,38-,41?,42+,45+;25-,26-,27+,29+,34?,35-,36-,37-,45-,46-;/m00000./s1
InChIKeyIHMRMQNCZGYTLW-PRYVCQLESA-N
MW5543.14 g/mol
LogP11.25
Rot. Bonds123

About 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid

2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (PubChem CID 167589939) has the molecular formula C260H372BrN40O74P3S4 and a molecular weight of 5543.14 g/mol. Its IUPAC name is 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.

Molecular Properties

Compound Name2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
PubChem CID167589939
Molecular FormulaC260H372BrN40O74P3S4
Molecular Weight5543.14 g/mol
Exact Mass5538.39
IUPAC Name2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid
SMILESC#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](CC)C(=O)O)OC)C(C)C)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1)C(C)C)[C@@H](C)CC)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)Nc1cc2c3c([nH]c2cc1OCOP(=O)(O)O)SC[C@@H]1NC(=O)CCC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC1=O)C3.C#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CCC)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)C#C.C/C=C(\Br)C(=O)NCC1OCC(C(=O)Nc2cc3c4c([nH]c3cc2OCOP(=O)(O)O)SC[C@@H]2NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)O)NC2=O)C4)CO1.O=C=O
InChIInChI=1S/C54H76N6O10S.C52H81N5O13.C51H72BrN10O19PS.C51H77N10O12PS.C51H66N9O18PS.CO2/c1-16-34(10)41(28-46(64)49(33(8)9)60(15)53(68)35(11)25-45(63)36(12)55-50(66)42(27-40(62)17-2)57-48(65)18-3)54(69)59(14)44(32(6)7)29-47(70-37(13)61)52-58-43(30-71-52)51(67)56-39(24-31(4)5)26-38-22-20-19-21-23-38;1-17-31(9)47(43(69-15)28-45(63)57-23-21-22-39(57)48(70-16)33(11)40(59)25-35(18-2)52(67)68)56(14)51(66)37(29(5)6)27-42(61)46(30(7)8)55(13)50(65)32(10)24-41(60)34(12)53-49(64)38(26-36(58)19-3)54-44(62)20-4;1-6-24(4)43-37(64)10-26-9-30-29-12-33(57-45(69)27-20-78-42(79-21-27)18-55-46(70)31(52)8-3)38(80-23-81-82(75,76)77)13-32(29)59-50(30)83-22-35(56-40(66)17-54-49(73)44(25(5)7-2)60-39(65)16-53-15-26)47(71)58-34(14-41(67)68)51(74)62-19-28(63)11-36(62)48(72)61-43;1-11-17-37(28-36-19-20-43(63)39(29-36)54-48(67)21-24-71-26-27-72-25-22-52-74(70,58-56-46(65)13-3)59-57-47(66)14-4)53-49(68)40-32-75-50(55-40)45(73-35(8)62)31-42(33(5)6)61(10)51(69)38(34(7)12-2)30-44(64)41-18-15-16-23-60(41)9;1-7-25(5)45-38(63)11-12-42(66)54-36-23-80-50-31(30-17-33(40(18-32(30)57-50)77-24-78-79(74,75)76)55-47(70)34(15-28(61)9-3)53-41(65)10-4)13-27(20-52-21-43(67)58-45)14-39(64)46(26(6)8-2)59-49(72)37-16-29(62)22-60(37)51(73)35(19-44(68)69)56-48(36)71;2-1-3/h2-3,19-23,30-36,39,41-42,44,47,49H,16,24-29H2,1,4-15H3,(H,55,66)(H,56,67)(H,57,65);3-4,29-35,37-39,43,46-48H,17-18,21-28H2,1-2,5-16H3,(H,53,64)(H,54,62)(H,67,68);8,12-13,24-28,34-36,42-44,53,59,63H,6-7,9-11,14-23H2,1-5H3,(H,54,73)(H,55,70)(H,56,66)(H,57,69)(H,58,71)(H,60,65)(H,61,72)(H,67,68)(H2,75,76,77);3-4,19-20,29,32-34,37-38,41-42,45,63H,11-12,15-18,21-28,30-31H2,1-2,5-10H3,(H,53,68)(H,54,67)(H,56,65)(H,57,66)(H3,52,58,59,70);3-4,17-18,25-27,29,34-37,45-46,52,57,62H,7-8,11-16,19-24H2,1-2,5-6H3,(H,53,65)(H,54,66)(H,55,70)(H,56,71)(H,58,67)(H,59,72)(H,68,69)(H2,74,75,76);/b;;31-8-;;;/t34-,35+,36-,39+,41-,42?,44+,47+,49-;31-,32+,33-,34-,35+,37-,38?,39-,43+,46-,47-,48+;24-,25-,26+,27?,28+,34-,35-,36-,42?,43-,44-;34-,37+,38-,41?,42+,45+;25-,26-,27+,29+,34?,35-,36-,37-,45-,46-;/m00000./s1
InChIKeyIHMRMQNCZGYTLW-PRYVCQLESA-N
XLogP11.25
TPSA1612.03 Ų
H-Bond Donors39
H-Bond Acceptors76
Rotatable Bonds123
Heavy Atoms382
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005543.14
LogP ≤ 511.25
H-Bond Donors ≤ 539
H-Bond Acceptors ≤ 1076

Analyze 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The IUPAC name of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid (CID 167589939) is 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid.
What is the SMILES notation for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The canonical SMILES for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is C#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@@H]([C@@H](C)CC)[C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)C[C@@H](CC)C(=O)O)OC)C(C)C)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)N[C@@H](C)C(=O)C[C@@H](C)C(=O)N(C)[C@H](C(=O)C[C@H](C(=O)N(C)[C@H](C[C@@H](OC(C)=O)c1nc(C(=O)N[C@@H](Cc2ccccc2)CC(C)C)cs1)C(C)C)[C@@H](C)CC)C(C)C.C#CC(=O)CC(NC(=O)C#C)C(=O)Nc1cc2c3c([nH]c2cc1OCOP(=O)(O)O)SC[C@@H]1NC(=O)CCC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@H](CC(=O)O)NC1=O)C3.C#CC(=O)NNP(=O)(NCCOCCOCCC(=O)Nc1cc(C[C@@H](CCC)NC(=O)c2csc([C@@H](C[C@H](C(C)C)N(C)C(=O)[C@@H](CC(=O)C3CCCCN3C)[C@@H](C)CC)OC(C)=O)n2)ccc1O)NNC(=O)C#C.C/C=C(\Br)C(=O)NCC1OCC(C(=O)Nc2cc3c4c([nH]c3cc2OCOP(=O)(O)O)SC[C@@H]2NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC[C@@H](CC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(=O)O)NC2=O)C4)CO1.O=C=O.
What is the InChIKey of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
The InChIKey is IHMRMQNCZGYTLW-PRYVCQLESA-N. The full InChI is InChI=1S/C54H76N6O10S.C52H81N5O13.C51H72BrN10O19PS.C51H77N10O12PS.C51H66N9O18PS.CO2/c1-16-34(10)41(28-46(64)49(33(8)9)60(15)53(68)35(11)25-45(63)36(12)55-50(66)42(27-40(62)17-2)57-48(65)18-3)54(69)59(14)44(32(6)7)29-47(70-37(13)61)52-58-43(30-71-52)51(67)56-39(24-31(4)5)26-38-22-20-19-21-23-38;1-17-31(9)47(43(69-15)28-45(63)57-23-21-22-39(57)48(70-16)33(11)40(59)25-35(18-2)52(67)68)56(14)51(66)37(29(5)6)27-42(61)46(30(7)8)55(13)50(65)32(10)24-41(60)34(12)53-49(64)38(26-36(58)19-3)54-44(62)20-4;1-6-24(4)43-37(64)10-26-9-30-29-12-33(57-45(69)27-20-78-42(79-21-27)18-55-46(70)31(52)8-3)38(80-23-81-82(75,76)77)13-32(29)59-50(30)83-22-35(56-40(66)17-54-49(73)44(25(5)7-2)60-39(65)16-53-15-26)47(71)58-34(14-41(67)68)51(74)62-19-28(63)11-36(62)48(72)61-43;1-11-17-37(28-36-19-20-43(63)39(29-36)54-48(67)21-24-71-26-27-72-25-22-52-74(70,58-56-46(65)13-3)59-57-47(66)14-4)53-49(68)40-32-75-50(55-40)45(73-35(8)62)31-42(33(5)6)61(10)51(69)38(34(7)12-2)30-44(64)41-18-15-16-23-60(41)9;1-7-25(5)45-38(63)11-12-42(66)54-36-23-80-50-31(30-17-33(40(18-32(30)57-50)77-24-78-79(74,75)76)55-47(70)34(15-28(61)9-3)53-41(65)10-4)13-27(20-52-21-43(67)58-45)14-39(64)46(26(6)8-2)59-49(72)37-16-29(62)22-60(37)51(73)35(19-44(68)69)56-48(36)71;2-1-3/h2-3,19-23,30-36,39,41-42,44,47,49H,16,24-29H2,1,4-15H3,(H,55,66)(H,56,67)(H,57,65);3-4,29-35,37-39,43,46-48H,17-18,21-28H2,1-2,5-16H3,(H,53,64)(H,54,62)(H,67,68);8,12-13,24-28,34-36,42-44,53,59,63H,6-7,9-11,14-23H2,1-5H3,(H,54,73)(H,55,70)(H,56,66)(H,57,69)(H,58,71)(H,60,65)(H,61,72)(H,67,68)(H2,75,76,77);3-4,19-20,29,32-34,37-38,41-42,45,63H,11-12,15-18,21-28,30-31H2,1-2,5-10H3,(H,53,68)(H,54,67)(H,56,65)(H,57,66)(H3,52,58,59,70);3-4,17-18,25-27,29,34-37,45-46,52,57,62H,7-8,11-16,19-24H2,1-2,5-6H3,(H,53,65)(H,54,66)(H,55,70)(H,56,71)(H,58,67)(H,59,72)(H,68,69)(H2,74,75,76);/b;;31-8-;;;/t34-,35+,36-,39+,41-,42?,44+,47+,49-;31-,32+,33-,34-,35+,37-,38?,39-,43+,46-,47-,48+;24-,25-,26+,27?,28+,34-,35-,36-,42?,43-,44-;34-,37+,38-,41?,42+,45+;25-,26-,27+,29+,34?,35-,36-,37-,45-,46-;/m00000./s1.
What are the key properties of 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid?
2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid has a molecular weight of 5543.14 g/mol, XLogP of 11.25, 123 rotatable bonds, 39 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,4S,8R,10S,13S,16R,34S)-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-21-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-1-[4-[[(2R)-1-[3-[3-[2-[2-[bis(2-prop-2-ynoylhydrazinyl)phosphorylamino]ethoxy]ethoxy]propanoylamino]-4-hydroxyphenyl]pentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]-4-methyl-3-[methyl-[(2S,3S)-3-methyl-2-[2-(1-methylpiperidin-2-yl)-2-oxoethyl]pentanoyl]amino]pentyl] acetate;2-[(1R,4S,8R,10S,13S,16R,34S)-21-[[2-[[[(Z)-2-bromobut-2-enoyl]amino]methyl]-1,3-dioxane-5-carbonyl]amino]-13,34-bis[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36-heptaoxo-22-(phosphonooxymethoxy)-27-thia-3,6,12,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetic acid;[(1R,3R)-3-[[(2S,5S)-2-[(2S)-butan-2-yl]-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxoheptanoyl]-methylamino]-4-methyl-1-[4-[[(2R)-4-methyl-1-phenylpentan-2-yl]carbamoyl]-1,3-thiazol-2-yl]pentyl] acetate;carbon dioxide;(2R,5R,6R)-2-ethyl-6-methoxy-6-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S,5S)-6-methyl-5-[methyl-[(2R,5S)-2-methyl-4-oxo-5-[[4-oxo-2-(prop-2-ynoylamino)hex-5-ynoyl]amino]hexanoyl]amino]-4-oxo-2-propan-2-ylheptanoyl]amino]heptanoyl]pyrrolidin-2-yl]-5-methyl-4-oxohexanoic acid is sourced from PubChem (CID 167589939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).