(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

C355H510N44O57 — CID 157124016

IUPAC(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCNCC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc4ncccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cnc4ccccc4c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cncc4ccccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C75H112N10O13.C70H104N10O11.3C70H98N8O11/c1-20-48(9)60-70(92)80(17)61(46(5)6)58(86)43-54(39-45(3)4)67(89)82(19)64(75(14,15)96)72(94)97-63(49(10)21-2)71(93)81(18)62(47(7)8)66(88)77-55(41-50-27-23-22-24-28-50)68(90)79(16)57(69(91)85-34-26-31-56(85)65(87)78-60)42-51-29-25-30-52(40-51)53-32-33-59(76-44-53)83-35-37-84(38-36-83)73(95)98-74(11,12)13;1-17-45(9)57-67(87)76(14)58(43(5)6)55(81)40-51(36-42(3)4)64(84)78(16)61(70(11,12)90)69(89)91-60(46(10)18-2)68(88)77(15)59(44(7)8)63(83)73-52(38-47-24-20-19-21-25-47)65(85)75(13)54(66(86)80-33-23-28-53(80)62(82)74-57)39-48-26-22-27-49(37-48)50-29-30-56(72-41-50)79-34-31-71-32-35-79;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)40-49(36-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(38-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-35-25-33-54(78)62(80)73-57)39-47-28-22-29-48(37-47)50-30-23-32-52-51(50)31-24-34-71-52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)38-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)52-40-71-39-49-29-22-23-31-51(49)52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)39-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)51-38-49-29-22-23-31-52(49)71-40-51/h22-25,27-30,32-33,40,44-49,54-57,60-64,96H,20-21,26,31,34-39,41-43H2,1-19H3,(H,77,88)(H,78,87);19-22,24-27,29-30,37,41-46,51-54,57-61,71,90H,17-18,23,28,31-36,38-40H2,1-16H3,(H,73,83)(H,74,82);19-24,26-32,34,37,41-45,49,53-55,57-61,88H,17-18,25,33,35-36,38-40H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,39-45,50,53-55,57-61,88H,17-18,25,32-34,36-38H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,38,40-45,50,53-55,57-61,88H,17-18,25,32-34,36-37,39H2,1-16H3,(H,72,81)(H,73,80)/t48-,49-,54+,55-,56-,57-,60-,61-,62-,63+,64+;45-,46-,51+,52-,53-,54-,57-,58-,59-,60+,61+;44-,45-,49+,53-,54-,55-,57-,58-,59-,60+,61+;2*44-,45-,50+,53-,54-,55-,57-,58-,59-,60+,61+/m00000/s1
InChIKeyAIHQOHZSSTZXAH-IDPSOPPVSA-N
MW6306.24 g/mol
LogP36.55
Rot. Bonds72

About (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate

(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (PubChem CID 157124016) has the molecular formula C355H510N44O57 and a molecular weight of 6306.24 g/mol. Its IUPAC name is (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
PubChem CID157124016
Molecular FormulaC355H510N44O57
Molecular Weight6306.24 g/mol
Exact Mass6301.84
IUPAC Name(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate
SMILESCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCNCC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc4ncccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cnc4ccccc4c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cncc4ccccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O
InChIInChI=1S/C75H112N10O13.C70H104N10O11.3C70H98N8O11/c1-20-48(9)60-70(92)80(17)61(46(5)6)58(86)43-54(39-45(3)4)67(89)82(19)64(75(14,15)96)72(94)97-63(49(10)21-2)71(93)81(18)62(47(7)8)66(88)77-55(41-50-27-23-22-24-28-50)68(90)79(16)57(69(91)85-34-26-31-56(85)65(87)78-60)42-51-29-25-30-52(40-51)53-32-33-59(76-44-53)83-35-37-84(38-36-83)73(95)98-74(11,12)13;1-17-45(9)57-67(87)76(14)58(43(5)6)55(81)40-51(36-42(3)4)64(84)78(16)61(70(11,12)90)69(89)91-60(46(10)18-2)68(88)77(15)59(44(7)8)63(83)73-52(38-47-24-20-19-21-25-47)65(85)75(13)54(66(86)80-33-23-28-53(80)62(82)74-57)39-48-26-22-27-49(37-48)50-29-30-56(72-41-50)79-34-31-71-32-35-79;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)40-49(36-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(38-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-35-25-33-54(78)62(80)73-57)39-47-28-22-29-48(37-47)50-30-23-32-52-51(50)31-24-34-71-52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)38-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)52-40-71-39-49-29-22-23-31-51(49)52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)39-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)51-38-49-29-22-23-31-52(49)71-40-51/h22-25,27-30,32-33,40,44-49,54-57,60-64,96H,20-21,26,31,34-39,41-43H2,1-19H3,(H,77,88)(H,78,87);19-22,24-27,29-30,37,41-46,51-54,57-61,71,90H,17-18,23,28,31-36,38-40H2,1-16H3,(H,73,83)(H,74,82);19-24,26-32,34,37,41-45,49,53-55,57-61,88H,17-18,25,33,35-36,38-40H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,39-45,50,53-55,57-61,88H,17-18,25,32-34,36-38H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,38,40-45,50,53-55,57-61,88H,17-18,25,32-34,36-37,39H2,1-16H3,(H,72,81)(H,73,80)/t48-,49-,54+,55-,56-,57-,60-,61-,62-,63+,64+;45-,46-,51+,52-,53-,54-,57-,58-,59-,60+,61+;44-,45-,49+,53-,54-,55-,57-,58-,59-,60+,61+;2*44-,45-,50+,53-,54-,55-,57-,58-,59-,60+,61+/m00000/s1
InChIKeyAIHQOHZSSTZXAH-IDPSOPPVSA-N
XLogP36.55
TPSA1229.25 Ų
H-Bond Donors16
H-Bond Acceptors65
Rotatable Bonds72
Heavy Atoms456
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006306.24
LogP ≤ 536.55
H-Bond Donors ≤ 516
H-Bond Acceptors ≤ 1065

Analyze (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate (CID 157124016) is (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3ccc(N4CCNCC4)nc3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cccc4ncccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cnc4ccccc4c3)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2cccc(-c3cncc4ccccc34)c2)N(C)C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]([C@@H](C)CC)OC(=O)[C@H](C(C)(C)O)N(C)C(=O)[C@H](CC(C)C)CC(=O)[C@H](C(C)C)N(C)C1=O.
What is the InChIKey of (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
The InChIKey is AIHQOHZSSTZXAH-IDPSOPPVSA-N. The full InChI is InChI=1S/C75H112N10O13.C70H104N10O11.3C70H98N8O11/c1-20-48(9)60-70(92)80(17)61(46(5)6)58(86)43-54(39-45(3)4)67(89)82(19)64(75(14,15)96)72(94)97-63(49(10)21-2)71(93)81(18)62(47(7)8)66(88)77-55(41-50-27-23-22-24-28-50)68(90)79(16)57(69(91)85-34-26-31-56(85)65(87)78-60)42-51-29-25-30-52(40-51)53-32-33-59(76-44-53)83-35-37-84(38-36-83)73(95)98-74(11,12)13;1-17-45(9)57-67(87)76(14)58(43(5)6)55(81)40-51(36-42(3)4)64(84)78(16)61(70(11,12)90)69(89)91-60(46(10)18-2)68(88)77(15)59(44(7)8)63(83)73-52(38-47-24-20-19-21-25-47)65(85)75(13)54(66(86)80-33-23-28-53(80)62(82)74-57)39-48-26-22-27-49(37-48)50-29-30-56(72-41-50)79-34-31-71-32-35-79;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)40-49(36-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(38-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-35-25-33-54(78)62(80)73-57)39-47-28-22-29-48(37-47)50-30-23-32-52-51(50)31-24-34-71-52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)38-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)52-40-71-39-49-29-22-23-31-51(49)52;1-17-44(9)57-67(85)75(14)58(42(5)6)56(79)39-50(34-41(3)4)64(82)77(16)61(70(11,12)88)69(87)89-60(45(10)18-2)68(86)76(15)59(43(7)8)63(81)72-53(36-46-26-20-19-21-27-46)65(83)74(13)55(66(84)78-33-25-32-54(78)62(80)73-57)37-47-28-24-30-48(35-47)51-38-49-29-22-23-31-52(49)71-40-51/h22-25,27-30,32-33,40,44-49,54-57,60-64,96H,20-21,26,31,34-39,41-43H2,1-19H3,(H,77,88)(H,78,87);19-22,24-27,29-30,37,41-46,51-54,57-61,71,90H,17-18,23,28,31-36,38-40H2,1-16H3,(H,73,83)(H,74,82);19-24,26-32,34,37,41-45,49,53-55,57-61,88H,17-18,25,33,35-36,38-40H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,39-45,50,53-55,57-61,88H,17-18,25,32-34,36-38H2,1-16H3,(H,72,81)(H,73,80);19-24,26-31,35,38,40-45,50,53-55,57-61,88H,17-18,25,32-34,36-37,39H2,1-16H3,(H,72,81)(H,73,80)/t48-,49-,54+,55-,56-,57-,60-,61-,62-,63+,64+;45-,46-,51+,52-,53-,54-,57-,58-,59-,60+,61+;44-,45-,49+,53-,54-,55-,57-,58-,59-,60+,61+;2*44-,45-,50+,53-,54-,55-,57-,58-,59-,60+,61+/m00000/s1.
What are the key properties of (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate?
(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate has a molecular weight of 6306.24 g/mol, XLogP of 36.55, 72 rotatable bonds, 16 hydrogen bond donors, and 65 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-3-[(3-isoquinolin-4-ylphenyl)methyl]-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-3-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-9,21-di(propan-2-yl)-3-[(3-quinolin-5-ylphenyl)methyl]-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-3-[[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]methyl]-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontane-2,5,8,11,14,17,20,23,26-nonone;tert-butyl 4-[5-[3-[[(3S,6S,9S,12R,15S,18R,21S,24S,27S)-6-benzyl-12,24-bis[(2S)-butan-2-yl]-15-(2-hydroxypropan-2-yl)-4,10,16,22-tetramethyl-18-(2-methylpropyl)-2,5,8,11,14,17,20,23,26-nonaoxo-9,21-di(propan-2-yl)-13-oxa-1,4,7,10,16,22,25-heptazabicyclo[25.3.0]triacontan-3-yl]methyl]phenyl]-2-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 157124016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).