(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide

C254H341N43O77S5 — CID 159089690

IUPAC(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide
SMILESC/C(=C/C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O.CC(O)[C@H]1CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCC(=O)N(CCN5C(=O)C=CC5=O)CCN5C(=O)C=CC5=O)cc4c3C2)NC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4ccc(CC(=O)CCCCC(=O)CCNC(=O)/C=C(/C)C(=O)NCCC(=O)CCCCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@H]5NC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS7=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)cc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)C(O)CO)C(=O)N2
InChIInChI=1S/C103H142N20O32S2.C97H132N14O28S2.C54H67N9O17S/c1-8-49(3)87-96(148)110-39-83(139)112-72-47-156(154)100-66(37-70(92(144)108-41-85(141)118-87)114-98(150)89(52(6)78(134)45-124)120-94(146)74-35-62(130)43-122(74)102(152)56(31-76(72)132)33-80(104)136)64-29-54(18-20-68(64)116-100)27-60(128)16-12-10-14-58(126)22-24-106-82(138)26-51(5)91(143)107-25-23-59(127)15-11-13-17-61(129)28-55-19-21-69-65(30-55)67-38-71-93(145)109-42-86(142)119-88(50(4)9-2)97(149)111-40-84(140)113-73(48-157(155)101(67)117-69)77(133)32-57(34-81(105)137)103(153)123-44-63(131)36-75(123)95(147)121-90(99(151)115-71)53(7)79(135)46-125;1-47(83(127)99-25-23-59(117)15-11-13-17-61(119)28-55-19-21-71-67(30-55)69-32-57-34-79(123)49(3)103-91(135)77-36-63(121)42-111(77)95(137)75(44-141-93(69)109-71)107-87(131)65(53(7)115)38-81(125)51(5)101-89(133)73(105-85(57)129)40-97(9,139)46-113)26-82(126)98-24-22-58(116)14-10-12-16-60(118)27-54-18-20-70-66(29-54)68-31-56-33-78(122)48(2)102-90(134)76-35-62(120)41-110(76)94(136)74(43-140-92(68)108-70)106-86(130)64(52(6)114)37-80(124)50(4)100-88(132)72(104-84(56)128)39-96(8,138)45-112;1-27-41(68)20-31-19-36-35-18-30(17-32(66)6-8-43(70)60(13-15-61-44(71)9-10-45(61)72)14-16-62-46(73)11-12-47(62)74)5-7-37(35)59-52(36)81-25-39(53(79)63-24-33(67)21-40(63)51(78)56-27)58-49(76)34(29(3)65)22-42(69)28(2)55-50(77)38(57-48(31)75)23-54(4,80)26-64/h18-21,26,29-30,49-50,52-53,56-57,62-63,70-75,78-79,87-90,116-117,124-125,130-131,134-135H,8-17,22-25,27-28,31-48H2,1-7H3,(H2,104,136)(H2,105,137)(H,106,138)(H,107,143)(H,108,144)(H,109,145)(H,110,148)(H,111,149)(H,112,139)(H,113,140)(H,114,150)(H,115,151)(H,118,141)(H,119,142)(H,120,146)(H,121,147);18-21,26,29-30,48-53,56-57,62-65,72-77,108-109,112-115,120-121,138-139H,10-17,22-25,27-28,31-46H2,1-9H3,(H,98,126)(H,99,127)(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H,104,128)(H,105,129)(H,106,130)(H,107,131);5,7,9-12,18,27-29,31,33-34,38-40,59,64-65,67,80H,6,8,13-17,19-26H2,1-4H3,(H,55,77)(H,56,78)(H,57,75)(H,58,76)/b51-26-;47-26-;/t49-,50-,52?,53?,56-,57-,62+,63+,70+,71+,72-,73-,74-,75-,78?,79?,87-,88-,89-,90-,156?,157?;48-,49-,50-,51-,52?,53?,56+,57+,62+,63+,64+,65+,72-,73-,74+,75+,76-,77-,96+,97+;27-,28-,29?,31+,33+,34+,38-,39+,40-,54+/m000/s1
InChIKeyKBWZXOPGAGPABK-CDEKORHASA-N
MW5389.08 g/mol
LogP-12.28
Rot. Bonds81

About (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide

(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide (PubChem CID 159089690) has the molecular formula C254H341N43O77S5 and a molecular weight of 5389.08 g/mol. Its IUPAC name is (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide.

Molecular Properties

Compound Name(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide
PubChem CID159089690
Molecular FormulaC254H341N43O77S5
Molecular Weight5389.08 g/mol
Exact Mass5385.27
IUPAC Name(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide
SMILESC/C(=C/C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O.CC(O)[C@H]1CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCC(=O)N(CCN5C(=O)C=CC5=O)CCN5C(=O)C=CC5=O)cc4c3C2)NC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4ccc(CC(=O)CCCCC(=O)CCNC(=O)/C=C(/C)C(=O)NCCC(=O)CCCCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@H]5NC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS7=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)cc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)C(O)CO)C(=O)N2
InChIInChI=1S/C103H142N20O32S2.C97H132N14O28S2.C54H67N9O17S/c1-8-49(3)87-96(148)110-39-83(139)112-72-47-156(154)100-66(37-70(92(144)108-41-85(141)118-87)114-98(150)89(52(6)78(134)45-124)120-94(146)74-35-62(130)43-122(74)102(152)56(31-76(72)132)33-80(104)136)64-29-54(18-20-68(64)116-100)27-60(128)16-12-10-14-58(126)22-24-106-82(138)26-51(5)91(143)107-25-23-59(127)15-11-13-17-61(129)28-55-19-21-69-65(30-55)67-38-71-93(145)109-42-86(142)119-88(50(4)9-2)97(149)111-40-84(140)113-73(48-157(155)101(67)117-69)77(133)32-57(34-81(105)137)103(153)123-44-63(131)36-75(123)95(147)121-90(99(151)115-71)53(7)79(135)46-125;1-47(83(127)99-25-23-59(117)15-11-13-17-61(119)28-55-19-21-71-67(30-55)69-32-57-34-79(123)49(3)103-91(135)77-36-63(121)42-111(77)95(137)75(44-141-93(69)109-71)107-87(131)65(53(7)115)38-81(125)51(5)101-89(133)73(105-85(57)129)40-97(9,139)46-113)26-82(126)98-24-22-58(116)14-10-12-16-60(118)27-54-18-20-70-66(29-54)68-31-56-33-78(122)48(2)102-90(134)76-35-62(120)41-110(76)94(136)74(43-140-92(68)108-70)106-86(130)64(52(6)114)37-80(124)50(4)100-88(132)72(104-84(56)128)39-96(8,138)45-112;1-27-41(68)20-31-19-36-35-18-30(17-32(66)6-8-43(70)60(13-15-61-44(71)9-10-45(61)72)14-16-62-46(73)11-12-47(62)74)5-7-37(35)59-52(36)81-25-39(53(79)63-24-33(67)21-40(63)51(78)56-27)58-49(76)34(29(3)65)22-42(69)28(2)55-50(77)38(57-48(31)75)23-54(4,80)26-64/h18-21,26,29-30,49-50,52-53,56-57,62-63,70-75,78-79,87-90,116-117,124-125,130-131,134-135H,8-17,22-25,27-28,31-48H2,1-7H3,(H2,104,136)(H2,105,137)(H,106,138)(H,107,143)(H,108,144)(H,109,145)(H,110,148)(H,111,149)(H,112,139)(H,113,140)(H,114,150)(H,115,151)(H,118,141)(H,119,142)(H,120,146)(H,121,147);18-21,26,29-30,48-53,56-57,62-65,72-77,108-109,112-115,120-121,138-139H,10-17,22-25,27-28,31-46H2,1-9H3,(H,98,126)(H,99,127)(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H,104,128)(H,105,129)(H,106,130)(H,107,131);5,7,9-12,18,27-29,31,33-34,38-40,59,64-65,67,80H,6,8,13-17,19-26H2,1-4H3,(H,55,77)(H,56,78)(H,57,75)(H,58,76)/b51-26-;47-26-;/t49-,50-,52?,53?,56-,57-,62+,63+,70+,71+,72-,73-,74-,75-,78?,79?,87-,88-,89-,90-,156?,157?;48-,49-,50-,51-,52?,53?,56+,57+,62+,63+,64+,65+,72-,73-,74+,75+,76-,77-,96+,97+;27-,28-,29?,31+,33+,34+,38-,39+,40-,54+/m000/s1
InChIKeyKBWZXOPGAGPABK-CDEKORHASA-N
XLogP-12.28
TPSA1865.02 Ų
H-Bond Donors53
H-Bond Acceptors80
Rotatable Bonds81
Heavy Atoms379
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005389.08
LogP ≤ 5-12.28
H-Bond Donors ≤ 553
H-Bond Acceptors ≤ 1080

Analyze (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1R,4S,8R,10S,13S,16S,34S)-34-[(2S)-butan-2-yl]-21-[5-[[[[4-[[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]amino]-4-oxobutyl]amino]-[4-(2,5-dioxopyrrol-1-yl)butyl]phosphoryl]amino]-2-oxopentyl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 158928587
2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide;2-[(1R,4S,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-22-[6-(3-methyl-2,5-dioxopyrrolidin-1-yl)hexoxy]-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 165097862
2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19,21,23-tetraen-4-yl]acetamide
CID 167687994
(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16S,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid
CID 159476764
(2,5-dioxopyrrolidin-1-yl) 4-[3-[[6-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]propyl-[2-[[6-[(1R,4S,8R,10S,13S,16S,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-5-oxohexan-2-yl]disulfanyl]ethyl]amino]-4-oxobutanoate
CID 161009191
(E)-4-[[11-[[3-[(1R,4S,8R,10S,13S,16R,34S)-13-butan-2-yl-34-[(2S)-butan-2-yl]-4-(carboxymethyl)-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-2-oxopropyl]amino]-10-methyl-3,8,11-trioxoundecyl]amino]-3-chloro-2-methyl-4-oxobut-2-enoic acid
CID 157137802
(2S,5S)-2-(4-aminobutyl)-N-[5-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-13-butan-2-yl-34-[(2S)-butan-2-yl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-4-oxopentyl]-5-(butanoylamino)-6-phenylhexanamide
CID 157137803
2-[(1R,4S,8R,10S,13S,16S,34R)-13-butan-2-yl-34-[(2S)-butan-2-yl]-21-[3-(2,5-dioxopyrrol-1-yl)-2-oxopropyl]-8-hydroxy-2,5,11,14,30,33,36,39-octaoxo-27-thia-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetic acid
CID 160740083
[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] 8-[[4-[(2,5-dioxopyrrol-1-yl)methyl]cyclohexanecarbonyl]amino]octanoate;[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] 8-(2,5-dioxopyrrol-1-yl)octanoate;2-[(1R,4S,8R,10S,13S,16R,34S)-34-[(2S)-butan-2-yl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-23-[[3-[8-(2,5-dioxopyrrol-1-yl)-3-oxooctyl]pyrrolidin-1-yl]methyl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-4-yl]acetamide
CID 161277031
2-[(1R,4S,8R,10S,13S,16R,22S)-22-[(2S)-butan-2-yl]-23-[6-[tert-butyl(methyl)amino]hexyl]-13-[(2R,3R)-3,4-dihydroxybutan-2-yl]-8-hydroxy-2,5,11,14,17,20,32,35,38-nonaoxo-24-oxa-32λ4-thia-6,12,18,21,30,34,37-heptazahexacyclo[21.10.5.216,31.125,29.06,10.028,39]hentetraconta-25(41),26,28,31(39)-tetraen-4-yl]acetamide
CID 148911246
5-[2-[3-[[5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-4-oxopentyl]amino]-3-oxopropoxy]ethylcarbamoyl]-1,3-dithiolane-4-carboxylic acid
CID 159432028
N-[2-[1-[[(1S,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-[(2S,3S)-3,4-dihydroxybutan-2-yl]-8,22-dihydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-3,6,12,15,25,29,32,35,38-nonazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-23-yl]methyl]piperidin-4-yl]ethyl]-6-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]hexanamide
CID 74222720

Frequently Asked Questions

What is the IUPAC name of (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide?
The IUPAC name of (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide (CID 159089690) is (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide.
What is the SMILES notation for (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide?
The canonical SMILES for (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide is C/C(=C/C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O)C(=O)NCCC(=O)CCCCC(=O)Cc1ccc2[nH]c3c(c2c1)C[C@@H]1CC(=O)[C@H](C)NC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](CS3)NC(=O)[C@@H](C(C)O)CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC1=O.CC(O)[C@H]1CC(=O)[C@H](C)NC(=O)[C@H](C[C@@](C)(O)CO)NC(=O)[C@H]2CC(=O)[C@H](C)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@@H](CSc3[nH]c4ccc(CC(=O)CCC(=O)N(CCN5C(=O)C=CC5=O)CCN5C(=O)C=CC5=O)cc4c3C2)NC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@H]2Cc3c([nH]c4ccc(CC(=O)CCCCC(=O)CCNC(=O)/C=C(/C)C(=O)NCCC(=O)CCCCC(=O)Cc5ccc6[nH]c7c(c6c5)C[C@H]5NC(=O)[C@H](C(C)C(O)CO)NC(=O)[C@@H]6C[C@@H](O)CN6C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS7=O)NC(=O)CNC(=O)[C@H]([C@@H](C)CC)NC(=O)CNC5=O)cc34)S(=O)C[C@H](NC(=O)CNC1=O)C(=O)C[C@@H](CC(N)=O)C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@H](C(C)C(O)CO)C(=O)N2.
What is the InChIKey of (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide?
The InChIKey is KBWZXOPGAGPABK-CDEKORHASA-N. The full InChI is InChI=1S/C103H142N20O32S2.C97H132N14O28S2.C54H67N9O17S/c1-8-49(3)87-96(148)110-39-83(139)112-72-47-156(154)100-66(37-70(92(144)108-41-85(141)118-87)114-98(150)89(52(6)78(134)45-124)120-94(146)74-35-62(130)43-122(74)102(152)56(31-76(72)132)33-80(104)136)64-29-54(18-20-68(64)116-100)27-60(128)16-12-10-14-58(126)22-24-106-82(138)26-51(5)91(143)107-25-23-59(127)15-11-13-17-61(129)28-55-19-21-69-65(30-55)67-38-71-93(145)109-42-86(142)119-88(50(4)9-2)97(149)111-40-84(140)113-73(48-157(155)101(67)117-69)77(133)32-57(34-81(105)137)103(153)123-44-63(131)36-75(123)95(147)121-90(99(151)115-71)53(7)79(135)46-125;1-47(83(127)99-25-23-59(117)15-11-13-17-61(119)28-55-19-21-71-67(30-55)69-32-57-34-79(123)49(3)103-91(135)77-36-63(121)42-111(77)95(137)75(44-141-93(69)109-71)107-87(131)65(53(7)115)38-81(125)51(5)101-89(133)73(105-85(57)129)40-97(9,139)46-113)26-82(126)98-24-22-58(116)14-10-12-16-60(118)27-54-18-20-70-66(29-54)68-31-56-33-78(122)48(2)102-90(134)76-35-62(120)41-110(76)94(136)74(43-140-92(68)108-70)106-86(130)64(52(6)114)37-80(124)50(4)100-88(132)72(104-84(56)128)39-96(8,138)45-112;1-27-41(68)20-31-19-36-35-18-30(17-32(66)6-8-43(70)60(13-15-61-44(71)9-10-45(61)72)14-16-62-46(73)11-12-47(62)74)5-7-37(35)59-52(36)81-25-39(53(79)63-24-33(67)21-40(63)51(78)56-27)58-49(76)34(29(3)65)22-42(69)28(2)55-50(77)38(57-48(31)75)23-54(4,80)26-64/h18-21,26,29-30,49-50,52-53,56-57,62-63,70-75,78-79,87-90,116-117,124-125,130-131,134-135H,8-17,22-25,27-28,31-48H2,1-7H3,(H2,104,136)(H2,105,137)(H,106,138)(H,107,143)(H,108,144)(H,109,145)(H,110,148)(H,111,149)(H,112,139)(H,113,140)(H,114,150)(H,115,151)(H,118,141)(H,119,142)(H,120,146)(H,121,147);18-21,26,29-30,48-53,56-57,62-65,72-77,108-109,112-115,120-121,138-139H,10-17,22-25,27-28,31-46H2,1-9H3,(H,98,126)(H,99,127)(H,100,132)(H,101,133)(H,102,134)(H,103,135)(H,104,128)(H,105,129)(H,106,130)(H,107,131);5,7,9-12,18,27-29,31,33-34,38-40,59,64-65,67,80H,6,8,13-17,19-26H2,1-4H3,(H,55,77)(H,56,78)(H,57,75)(H,58,76)/b51-26-;47-26-;/t49-,50-,52?,53?,56-,57-,62+,63+,70+,71+,72-,73-,74-,75-,78?,79?,87-,88-,89-,90-,156?,157?;48-,49-,50-,51-,52?,53?,56+,57+,62+,63+,64+,65+,72-,73-,74+,75+,76-,77-,96+,97+;27-,28-,29?,31+,33+,34+,38-,39+,40-,54+/m000/s1.
What are the key properties of (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide?
(Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide has a molecular weight of 5389.08 g/mol, XLogP of -12.28, 81 rotatable bonds, 53 hydrogen bond donors, and 80 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N,N'-bis[9-[(1R,4S,8R,10S,13S,16R,34S)-4-(2-amino-2-oxoethyl)-34-[(2S)-butan-2-yl]-13-(3,4-dihydroxybutan-2-yl)-8-hydroxy-2,5,11,14,27,30,33,36,39-nonaoxo-27λ4-thia-6,12,15,25,29,32,35,38-octazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-21-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;(Z)-N,N'-bis[9-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-3,8-dioxononyl]-2-methylbut-2-enediamide;5-[(1R,14S,18R,20S,23S,28S,31S,34R)-28-[(2R)-2,3-dihydroxy-2-methylpropyl]-18-hydroxy-34-(1-hydroxyethyl)-23,31-dimethyl-15,21,24,26,29,32,35-heptaoxo-12-thia-10,16,22,27,30,36-hexazapentacyclo[12.11.11.03,11.04,9.016,20]hexatriaconta-3(11),4(9),5,7-tetraen-6-yl]-N,N-bis[2-(2,5-dioxopyrrol-1-yl)ethyl]-4-oxopentanamide is sourced from PubChem (CID 159089690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).