2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)

C226H329N57O64S6 — CID 163442149

IUPAC2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)
SMILESCC[C@@H]1CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O.CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCC(=O)N2CC34CN5C[C@@]3(C2)CN(C4)C(=O)CSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC5=O.O=C=O.O=C=O
InChIInChI=1S/C113H168N28O30S3.C111H161N29O30S3.2CO2/c1-18-69-46-84(144)103(68(7)142)127-106(164)72(47-83(143)67(6)119-86(146)52-128(8)91(151)54-130(10)93(153)56-132(12)95(155)58-134(14)97(157)60-136(16)99(159)61-137(17)98(158)59-135(15)96(156)57-133(13)94(154)55-131(11)92(152)53-129(9)87(147)29-33-114)62-172-41-30-88(148)138-35-37-139-39-40-140(38-36-138)90(150)32-43-174-64-81(124-105(69)163)110(168)121-78(45-71-50-117-76-27-22-20-25-74(71)76)109(167)125-101(65(2)3)112(170)122-79(48-100(160)161)107(165)118-51-85(145)120-77(44-70-49-116-75-26-21-19-24-73(70)75)108(166)126-102(66(4)5)113(171)141-34-23-28-82(141)111(169)123-80(104(115)162)63-173-42-31-89(139)149;1-18-70-102(163)123-77-51-173-54-94(157)139-59-110-55-137(92(155)52-171-49-67(100(161)126-98(64(7)141)108(169)119-70)34-79(142)63(6)117-81(144)39-127(8)83(146)41-129(10)85(148)43-131(12)87(150)45-133(14)89(152)47-135(16)91(154)48-136(17)90(153)46-134(15)88(151)44-132(13)86(149)42-130(11)84(147)40-128(9)82(145)29-30-112)56-111(110,60-139)58-138(57-110)93(156)53-172-50-76(99(113)160)122-106(167)78-28-23-31-140(78)109(170)97(62(4)5)125-103(164)73(32-65-36-114-71-26-21-19-24-68(65)71)118-80(143)38-116-101(162)75(35-95(158)159)121-107(168)96(61(2)3)124-104(165)74(120-105(77)166)33-66-37-115-72-27-22-20-25-69(66)72;2*2-1-3/h19-22,24-27,49-50,65-69,72,77-82,101-103,116-117,142H,18,23,28-48,51-64,114H2,1-17H3,(H2,115,162)(H,118,165)(H,119,146)(H,120,145)(H,121,168)(H,122,170)(H,123,169)(H,124,163)(H,125,167)(H,126,166)(H,127,164)(H,160,161);19-22,24-27,36-37,61-64,67,70,73-78,96-98,114-115,141H,18,23,28-35,38-60,112H2,1-17H3,(H2,113,160)(H,116,162)(H,117,144)(H,118,143)(H,119,169)(H,120,166)(H,121,168)(H,122,167)(H,123,163)(H,124,165)(H,125,164)(H,126,161)(H,158,159);;/t67-,68+,69+,72-,77-,78-,79-,80-,81-,82-,101-,102-,103-;63-,64+,67-,70-,73-,74-,75-,76-,77+,78-,96-,97-,98-,110-,111?;;/m00../s1
InChIKeyAZKROLPSSFGZQB-WSCNAIPCSA-N
MW5060.86 g/mol
LogP-17.49
Rot. Bonds74

About 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)

2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) (PubChem CID 163442149) has the molecular formula C226H329N57O64S6 and a molecular weight of 5060.86 g/mol. Its IUPAC name is 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide).

Molecular Properties

Compound Name2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)
PubChem CID163442149
Molecular FormulaC226H329N57O64S6
Molecular Weight5060.86 g/mol
Exact Mass5057.26
IUPAC Name2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)
SMILESCC[C@@H]1CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O.CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCC(=O)N2CC34CN5C[C@@]3(C2)CN(C4)C(=O)CSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC5=O.O=C=O.O=C=O
InChIInChI=1S/C113H168N28O30S3.C111H161N29O30S3.2CO2/c1-18-69-46-84(144)103(68(7)142)127-106(164)72(47-83(143)67(6)119-86(146)52-128(8)91(151)54-130(10)93(153)56-132(12)95(155)58-134(14)97(157)60-136(16)99(159)61-137(17)98(158)59-135(15)96(156)57-133(13)94(154)55-131(11)92(152)53-129(9)87(147)29-33-114)62-172-41-30-88(148)138-35-37-139-39-40-140(38-36-138)90(150)32-43-174-64-81(124-105(69)163)110(168)121-78(45-71-50-117-76-27-22-20-25-74(71)76)109(167)125-101(65(2)3)112(170)122-79(48-100(160)161)107(165)118-51-85(145)120-77(44-70-49-116-75-26-21-19-24-73(70)75)108(166)126-102(66(4)5)113(171)141-34-23-28-82(141)111(169)123-80(104(115)162)63-173-42-31-89(139)149;1-18-70-102(163)123-77-51-173-54-94(157)139-59-110-55-137(92(155)52-171-49-67(100(161)126-98(64(7)141)108(169)119-70)34-79(142)63(6)117-81(144)39-127(8)83(146)41-129(10)85(148)43-131(12)87(150)45-133(14)89(152)47-135(16)91(154)48-136(17)90(153)46-134(15)88(151)44-132(13)86(149)42-130(11)84(147)40-128(9)82(145)29-30-112)56-111(110,60-139)58-138(57-110)93(156)53-172-50-76(99(113)160)122-106(167)78-28-23-31-140(78)109(170)97(62(4)5)125-103(164)73(32-65-36-114-71-26-21-19-24-68(65)71)118-80(143)38-116-101(162)75(35-95(158)159)121-107(168)96(61(2)3)124-104(165)74(120-105(77)166)33-66-37-115-72-27-22-20-25-69(66)72;2*2-1-3/h19-22,24-27,49-50,65-69,72,77-82,101-103,116-117,142H,18,23,28-48,51-64,114H2,1-17H3,(H2,115,162)(H,118,165)(H,119,146)(H,120,145)(H,121,168)(H,122,170)(H,123,169)(H,124,163)(H,125,167)(H,126,166)(H,127,164)(H,160,161);19-22,24-27,36-37,61-64,67,70,73-78,96-98,114-115,141H,18,23,28-35,38-60,112H2,1-17H3,(H2,113,160)(H,116,162)(H,117,144)(H,118,143)(H,119,169)(H,120,166)(H,121,168)(H,122,167)(H,123,163)(H,124,165)(H,125,164)(H,126,161)(H,158,159);;/t67-,68+,69+,72-,77-,78-,79-,80-,81-,82-,101-,102-,103-;63-,64+,67-,70-,73-,74-,75-,76-,77+,78-,96-,97-,98-,110-,111?;;/m00../s1
InChIKeyAZKROLPSSFGZQB-WSCNAIPCSA-N
XLogP-17.49
TPSA1615.71 Ų
H-Bond Donors33
H-Bond Acceptors70
Rotatable Bonds74
Heavy Atoms353
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005060.86
LogP ≤ 5-17.49
H-Bond Donors ≤ 533
H-Bond Acceptors ≤ 1070

Analyze 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) with MolForge

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Related Compounds

2-[(13R,16S,22S,25S,31S,34S,37S,40S,43S,46S,49R)-49-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-13-carbamoyl-43-ethyl-46-[(1R)-1-hydroxyethyl]-25,37-bis(1H-indol-3-ylmethyl)-8,15,21,24,27,30,33,36,39,42,45,48,54,61-tetradecaoxo-22,34-di(propan-2-yl)-4,58,68-trioxa-11,51,64-trithia-1,7,14,20,23,26,29,32,35,38,41,44,47,55-tetradecazatetracyclo[38.20.5.57,55.016,20]heptacontan-31-yl]acetic acid
CID 163601143
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,9,15,18,21,24,27,30,33,36,39,42,48,74-tetradecaoxo-16,28-di(propan-2-yl)-5,45,77-trithia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid
CID 160884784
2-[(7R,10S,16S,19S,25S,28S,31S,34S,37R,40S,43R)-43-[(3S)-3-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-34,51-dimethyl-2,9,15,18,21,24,27,30,33,36,39,42,48-tridecaoxo-16,28-di(propan-2-yl)-5,45-dithia-1,8,14,17,20,23,26,29,32,35,41,49,51-tridecazatricyclo[47.3.2.010,14]tetrapentacontan-25-yl]acetic acid
CID 162301431
2-[45-[3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-9-carbamoyl-39-ethyl-1-hydroxy-42-(1-hydroxyethyl)-21,33-bis(1H-indol-3-ylmethyl)-4,4,11,17,20,23,26,29,32,35,38,41,44,50,50-pentadecaoxo-18,30-di(propan-2-yl)-4λ6,7,47,50λ6-tetrathia-3,10,16,19,22,25,28,31,34,37,43,51,53-tridecazatetracyclo[34.16.2.23,51.012,16]hexapentacontan-27-yl]acetic acid
CID 159671765
2-[(12R,15S,21S,24S,30S,33S,36S,39R,42S,45S,48R)-48-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-12-carbamoyl-42-ethyl-45-[(1R)-1-hydroxyethyl]-24,36-bis(1H-indol-3-ylmethyl)-8,14,20,23,26,29,32,35,38,41,44,47,52,63-tetradecaoxo-21,33-di(propan-2-yl)-10,50,65-trithia-2,4,7,13,19,22,25,28,31,34,37,40,43,46,53,56,58,59,62,69-icosazaheptacyclo[37.19.8.24,7.253,56.259,62.13,57.015,19]triheptaconta-1(58),2,57(69)-trien-30-yl]acetic acid
CID 156623855
2-[(8R,11S,17S,20S,26S,29S,32S,35S,38R,42R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-8-carbamoyl-1,42-dihydroxy-20,32-bis(1H-indol-3-ylmethyl)-4,10,16,19,22,25,28,31,34,37,45,50,57-tridecaoxo-17,29-di(propan-2-yl)-6,48-dithia-3,9,15,18,21,24,27,30,33,36,44,51,53-tridecazapentacyclo[33.17.2.23,51.238,43.011,15]octapentacontan-26-yl]acetic acid
CID 160807875
3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-2,4,11,17,20,23,26,29,32,35,38,41,44,50,52,53,58-heptadecaoxo-18,30-di(propan-2-yl)-7,47,56-trithia-1,3,10,16,19,22,25,28,31,34,37,40,43,51-tetradecazatetracyclo[34.16.5.13,51.012,16]octapentacontan-39-yl]propanoic acid
CID 156623872
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-9,15,18,21,24,27,30,33,36,39,42-undecaoxo-43-[(3S)-2-oxo-3-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]butyl]-16,28-di(propan-2-yl)-5,45,50-trithia-8,14,17,20,23,26,29,32,35,41-decazatetracyclo[32.14.3.13,47.010,14]dopentaconta-1,3(52),47-trien-25-yl]acetic acid
CID 157314173
3-[(10R,13S,19S,22S,28S,31S,34S,37R,40S,43S,46R)-46-[[(2S)-2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]propanoyl]amino]-10-carbamoyl-28-(carboxymethyl)-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-12,18,21,24,27,30,33,36,39,42,45-undecaoxo-19,31-di(propan-2-yl)-4,52,55-trioxa-8,48,59-trithia-11,17,20,23,26,29,32,35,38,41,44-undecazatetracyclo[35.17.6.13,53.013,17]henhexaconta-1(54),2,53(61)-trien-40-yl]propanoic acid
CID 156623841
2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,53,57,61,68-hexadecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;2-[(7R,10S,16S,19S,25S,28S,31S,34R,37R,40S,43R)-43-[(3S)-3-amino-2-oxobutyl]-7-carbamoyl-37-ethyl-40-[(1R)-1-hydroxyethyl]-19,31-bis(1H-indol-3-ylmethyl)-53,61,68-trimethoxy-2,2,9,15,18,21,24,27,30,33,36,39,42,48,48,74,74-heptadecaoxo-16,28-di(propan-2-yl)-2λ6,5,45,48λ6,74λ6,77-hexathia-1,8,14,17,20,23,26,29,32,35,41,49,57-tridecazaheptacyclo[47.15.7.534,57.151,55.159,63.166,70.010,14]nonaheptaconta-51(79),52,54,59(73),60,62,66,68,70(72)-nonaen-25-yl]acetic acid;bis(carbon dioxide)
CID 160929870
2-[(1S,4R,18R,21S,27S,30S,36S,39S,42S,45S,48S,52R)-4-[[(2S)-2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]amino]propanoyl]amino]-18-carbamoyl-52-hydroxy-30,42-bis(1H-indol-3-ylmethyl)-45-methyl-3,8,14,20,26,29,32,35,38,41,44,47,53-tridecaoxo-27,39-di(propan-2-yl)-6,16-dithia-2,9,13,19,25,28,31,34,37,40,43,46,54-tridecaza-11-azoniapentacyclo[46.4.2.29,13.011,31.021,25]hexapentacontan-36-yl]acetic acid
CID 162128745
3-[(9R,12S,18S,21S,27S,30S,33S,36R,39S,42S,45R)-45-[[(2S)-2-[[4-[(5-amino-2-methyl-3-oxopentan-2-yl)-methylamino]-2-methyl-3-oxobutan-2-yl]amino]propanoyl]amino]-9-carbamoyl-27-(carboxymethyl)-42-[(1R)-1-hydroxyethyl]-21,33-bis(1H-indol-3-ylmethyl)-5,11,17,20,23,26,29,32,35,38,41,44,49,56-tetradecaoxo-18,30-di(propan-2-yl)-7,47,58-trithia-1,4,10,16,19,22,25,28,31,34,37,40,43,50,55-pentadecazatricyclo[34.16.7.012,16]nonapentacontan-39-yl]propanoic acid
CID 155371384

Frequently Asked Questions

What is the IUPAC name of 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)?
The IUPAC name of 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) (CID 163442149) is 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide).
What is the SMILES notation for 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)?
The canonical SMILES for 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) is CC[C@@H]1CC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCCC(=O)N2CCN3CCN(CC2)C(=O)CCSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCCC3=O.CC[C@@H]1NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H](CC(=O)[C@H](C)NC(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CN(C)C(=O)CCN)CSCC(=O)N2CC34CN5C[C@@]3(C2)CN(C4)C(=O)CSC[C@@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C(N)=O)CSCC5=O.O=C=O.O=C=O.
What is the InChIKey of 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)?
The InChIKey is AZKROLPSSFGZQB-WSCNAIPCSA-N. The full InChI is InChI=1S/C113H168N28O30S3.C111H161N29O30S3.2CO2/c1-18-69-46-84(144)103(68(7)142)127-106(164)72(47-83(143)67(6)119-86(146)52-128(8)91(151)54-130(10)93(153)56-132(12)95(155)58-134(14)97(157)60-136(16)99(159)61-137(17)98(158)59-135(15)96(156)57-133(13)94(154)55-131(11)92(152)53-129(9)87(147)29-33-114)62-172-41-30-88(148)138-35-37-139-39-40-140(38-36-138)90(150)32-43-174-64-81(124-105(69)163)110(168)121-78(45-71-50-117-76-27-22-20-25-74(71)76)109(167)125-101(65(2)3)112(170)122-79(48-100(160)161)107(165)118-51-85(145)120-77(44-70-49-116-75-26-21-19-24-73(70)75)108(166)126-102(66(4)5)113(171)141-34-23-28-82(141)111(169)123-80(104(115)162)63-173-42-31-89(139)149;1-18-70-102(163)123-77-51-173-54-94(157)139-59-110-55-137(92(155)52-171-49-67(100(161)126-98(64(7)141)108(169)119-70)34-79(142)63(6)117-81(144)39-127(8)83(146)41-129(10)85(148)43-131(12)87(150)45-133(14)89(152)47-135(16)91(154)48-136(17)90(153)46-134(15)88(151)44-132(13)86(149)42-130(11)84(147)40-128(9)82(145)29-30-112)56-111(110,60-139)58-138(57-110)93(156)53-172-50-76(99(113)160)122-106(167)78-28-23-31-140(78)109(170)97(62(4)5)125-103(164)73(32-65-36-114-71-26-21-19-24-68(65)71)118-80(143)38-116-101(162)75(35-95(158)159)121-107(168)96(61(2)3)124-104(165)74(120-105(77)166)33-66-37-115-72-27-22-20-25-69(66)72;2*2-1-3/h19-22,24-27,49-50,65-69,72,77-82,101-103,116-117,142H,18,23,28-48,51-64,114H2,1-17H3,(H2,115,162)(H,118,165)(H,119,146)(H,120,145)(H,121,168)(H,122,170)(H,123,169)(H,124,163)(H,125,167)(H,126,166)(H,127,164)(H,160,161);19-22,24-27,36-37,61-64,67,70,73-78,96-98,114-115,141H,18,23,28-35,38-60,112H2,1-17H3,(H2,113,160)(H,116,162)(H,117,144)(H,118,143)(H,119,169)(H,120,166)(H,121,168)(H,122,167)(H,123,163)(H,124,165)(H,125,164)(H,126,161)(H,158,159);;/t67-,68+,69+,72-,77-,78-,79-,80-,81-,82-,101-,102-,103-;63-,64+,67-,70-,73-,74-,75-,76-,77+,78-,96-,97-,98-,110-,111?;;/m00../s1.
What are the key properties of 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide)?
2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) has a molecular weight of 5060.86 g/mol, XLogP of -17.49, 74 rotatable bonds, 33 hydrogen bond donors, and 70 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(10R,13S,19S,22S,28S,31S,34S,37S,40S,43S,46R,53R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-6,12,18,21,24,27,30,33,36,39,42,45,50,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,57-trithia-1,5,11,17,20,23,26,29,32,35,38,41,44,51-tetradecazahexacyclo[35.17.4.13,51.15,53.03,53.013,17]hexacontan-28-yl]acetic acid;2-[(10R,13S,19S,22S,28S,31S,34S,37R,40R,43S,46R)-46-[(3S)-3-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[3-aminopropanoyl(methyl)amino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]-methylamino]acetyl]amino]-2-oxobutyl]-10-carbamoyl-40-ethyl-43-[(1R)-1-hydroxyethyl]-22,34-bis(1H-indol-3-ylmethyl)-5,12,18,21,24,27,30,33,36,39,42,45,51,55-tetradecaoxo-19,31-di(propan-2-yl)-8,48,58-trithia-1,4,11,17,20,23,26,29,32,35,38,44,52-tridecazatetracyclo[35.17.5.24,52.013,17]henhexacontan-28-yl]acetic acid;bis(carbon dioxide) is sourced from PubChem (CID 163442149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).