2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid

C204H285Br4N39O71S12 — CID 157336422

IUPAC2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(N)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(NC(=O)CCOCCOCCNC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)ccc4c3C2)NC(=O)CNC1=O.CNCCSSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(=O)(=O)O.O=C(O)CCOCCOCCCC(=O)c1ccc2nc(CBr)c(CBr)nc2c1
InChIInChI=1S/C70H96Br2N14O23S4.C52H77N11O19S4.C48H59N9O18S.C19H22Br2N2O5.C15H31N3O6S3/c1-7-36(2)59-65(99)77-31-57(94)80-50-35-112(103)67-44(22-39(63(97)76-32-58(95)82-59)24-53(90)60(37(3)54(91)34-87)84-64(98)51-27-41(88)33-86(51)68(101)40(25-52(50)89)26-55(73)92)43-10-9-42(28-46(43)81-67)109-69(102)85(6)15-20-110-111-70(4,5)61(66(100)75-14-21-113(104,105)106)83-56(93)12-16-107-18-19-108-17-13-74-62(96)38-8-11-45-47(23-38)79-49(30-72)48(29-71)78-45;1-7-25(2)42-47(74)57-20-40(70)58-34-24-85(78)49-32(31-9-8-30(19-33(31)59-49)82-51(77)62(6)11-12-83-84-52(4,5)44(54)48(75)55-10-13-86(79,80)81)14-27(45(72)56-21-41(71)60-42)15-37(67)43(26(3)38(68)23-64)61-46(73)35-18-29(65)22-63(35)50(76)28(16-36(34)66)17-39(53)69;1-4-22(2)41-45(68)51-17-39(64)52-33-21-76(73)46-31(30-10-9-29(16-32(30)53-46)75-48(70)74-28-7-5-26(6-8-28)57(71)72)11-24(43(66)50-18-40(65)54-41)12-36(61)42(23(3)37(62)20-58)55-44(67)34-15-27(59)19-56(34)47(69)25(13-35(33)60)14-38(49)63;20-11-16-17(12-21)23-15-10-13(3-4-14(15)22-16)18(24)2-1-6-27-8-9-28-7-5-19(25)26;1-14(2,3)24-13(20)18-11(12(19)17-8-10-27(21,22)23)15(4,5)26-25-9-7-16-6/h8-11,23,28,36-37,39-41,50-51,54,59-61,81,87-88,91H,7,12-22,24-27,29-35H2,1-6H3,(H2,73,92)(H,74,96)(H,75,100)(H,76,97)(H,77,99)(H,80,94)(H,82,95)(H,83,93)(H,84,98)(H,104,105,106);8-9,19,25-29,34-35,38,42-44,59,64-65,68H,7,10-18,20-24,54H2,1-6H3,(H2,53,69)(H,55,75)(H,56,72)(H,57,74)(H,58,70)(H,60,71)(H,61,73)(H,79,80,81);5-10,16,22-25,27,33-34,37,41-42,53,58-59,62H,4,11-15,17-21H2,1-3H3,(H2,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67);3-4,10H,1-2,5-9,11-12H2,(H,25,26);11,16H,7-10H2,1-6H3,(H,17,19)(H,18,20)(H,21,22,23)/t36-,37-,39-,40-,41+,50-,51-,54-,59-,60-,61?,112?;25-,26-,27-,28-,29+,34-,35-,38-,42-,43-,44?,85?;22-,23-,24-,25-,27+,33-,34-,37-,41-,42-,76?;;/m000../s1
InChIKeyBFWVQDKBMGLBNL-ZHRDUJFMSA-N
MW5124.15 g/mol
LogP-1.11
Rot. Bonds83

About 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid

2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid (PubChem CID 157336422) has the molecular formula C204H285Br4N39O71S12 and a molecular weight of 5124.15 g/mol. Its IUPAC name is 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid.

Molecular Properties

Compound Name2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid
PubChem CID157336422
Molecular FormulaC204H285Br4N39O71S12
Molecular Weight5124.15 g/mol
Exact Mass5116.33
IUPAC Name2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid
SMILESCC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(N)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(NC(=O)CCOCCOCCNC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)ccc4c3C2)NC(=O)CNC1=O.CNCCSSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(=O)(=O)O.O=C(O)CCOCCOCCCC(=O)c1ccc2nc(CBr)c(CBr)nc2c1
InChIInChI=1S/C70H96Br2N14O23S4.C52H77N11O19S4.C48H59N9O18S.C19H22Br2N2O5.C15H31N3O6S3/c1-7-36(2)59-65(99)77-31-57(94)80-50-35-112(103)67-44(22-39(63(97)76-32-58(95)82-59)24-53(90)60(37(3)54(91)34-87)84-64(98)51-27-41(88)33-86(51)68(101)40(25-52(50)89)26-55(73)92)43-10-9-42(28-46(43)81-67)109-69(102)85(6)15-20-110-111-70(4,5)61(66(100)75-14-21-113(104,105)106)83-56(93)12-16-107-18-19-108-17-13-74-62(96)38-8-11-45-47(23-38)79-49(30-72)48(29-71)78-45;1-7-25(2)42-47(74)57-20-40(70)58-34-24-85(78)49-32(31-9-8-30(19-33(31)59-49)82-51(77)62(6)11-12-83-84-52(4,5)44(54)48(75)55-10-13-86(79,80)81)14-27(45(72)56-21-41(71)60-42)15-37(67)43(26(3)38(68)23-64)61-46(73)35-18-29(65)22-63(35)50(76)28(16-36(34)66)17-39(53)69;1-4-22(2)41-45(68)51-17-39(64)52-33-21-76(73)46-31(30-10-9-29(16-32(30)53-46)75-48(70)74-28-7-5-26(6-8-28)57(71)72)11-24(43(66)50-18-40(65)54-41)12-36(61)42(23(3)37(62)20-58)55-44(67)34-15-27(59)19-56(34)47(69)25(13-35(33)60)14-38(49)63;20-11-16-17(12-21)23-15-10-13(3-4-14(15)22-16)18(24)2-1-6-27-8-9-28-7-5-19(25)26;1-14(2,3)24-13(20)18-11(12(19)17-8-10-27(21,22)23)15(4,5)26-25-9-7-16-6/h8-11,23,28,36-37,39-41,50-51,54,59-61,81,87-88,91H,7,12-22,24-27,29-35H2,1-6H3,(H2,73,92)(H,74,96)(H,75,100)(H,76,97)(H,77,99)(H,80,94)(H,82,95)(H,83,93)(H,84,98)(H,104,105,106);8-9,19,25-29,34-35,38,42-44,59,64-65,68H,7,10-18,20-24,54H2,1-6H3,(H2,53,69)(H,55,75)(H,56,72)(H,57,74)(H,58,70)(H,60,71)(H,61,73)(H,79,80,81);5-10,16,22-25,27,33-34,37,41-42,53,58-59,62H,4,11-15,17-21H2,1-3H3,(H2,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67);3-4,10H,1-2,5-9,11-12H2,(H,25,26);11,16H,7-10H2,1-6H3,(H,17,19)(H,18,20)(H,21,22,23)/t36-,37-,39-,40-,41+,50-,51-,54-,59-,60-,61?,112?;25-,26-,27-,28-,29+,34-,35-,38-,42-,43-,44?,85?;22-,23-,24-,25-,27+,33-,34-,37-,41-,42-,76?;;/m000../s1
InChIKeyBFWVQDKBMGLBNL-ZHRDUJFMSA-N
XLogP-1.11
TPSA1675.36 Ų
H-Bond Donors42
H-Bond Acceptors79
Rotatable Bonds83
Heavy Atoms330
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005124.15
LogP ≤ 5-1.11
H-Bond Donors ≤ 542
H-Bond Acceptors ≤ 1079

Analyze 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid?
The IUPAC name of 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid (CID 157336422) is 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid.
What is the SMILES notation for 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid?
The canonical SMILES for 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid is CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(N)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)N(C)CCSSC(C)(C)C(NC(=O)CCOCCOCCNC(=O)c5ccc6nc(CBr)c(CBr)nc6c5)C(=O)NCCS(=O)(=O)O)ccc4c3C2)NC(=O)CNC1=O.CC[C@H](C)[C@@H]1NC(=O)CNC(=O)[C@@H]2CC(=O)[C@H]([C@@H](C)[C@@H](O)CO)NC(=O)[C@@H]3C[C@@H](O)CN3C(=O)[C@H](CC(N)=O)CC(=O)[C@H](CS(=O)c3[nH]c4cc(OC(=O)Oc5ccc([N+](=O)[O-])cc5)ccc4c3C2)NC(=O)CNC1=O.CNCCSSC(C)(C)C(NC(=O)OC(C)(C)C)C(=O)NCCS(=O)(=O)O.O=C(O)CCOCCOCCCC(=O)c1ccc2nc(CBr)c(CBr)nc2c1.
What is the InChIKey of 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid?
The InChIKey is BFWVQDKBMGLBNL-ZHRDUJFMSA-N. The full InChI is InChI=1S/C70H96Br2N14O23S4.C52H77N11O19S4.C48H59N9O18S.C19H22Br2N2O5.C15H31N3O6S3/c1-7-36(2)59-65(99)77-31-57(94)80-50-35-112(103)67-44(22-39(63(97)76-32-58(95)82-59)24-53(90)60(37(3)54(91)34-87)84-64(98)51-27-41(88)33-86(51)68(101)40(25-52(50)89)26-55(73)92)43-10-9-42(28-46(43)81-67)109-69(102)85(6)15-20-110-111-70(4,5)61(66(100)75-14-21-113(104,105)106)83-56(93)12-16-107-18-19-108-17-13-74-62(96)38-8-11-45-47(23-38)79-49(30-72)48(29-71)78-45;1-7-25(2)42-47(74)57-20-40(70)58-34-24-85(78)49-32(31-9-8-30(19-33(31)59-49)82-51(77)62(6)11-12-83-84-52(4,5)44(54)48(75)55-10-13-86(79,80)81)14-27(45(72)56-21-41(71)60-42)15-37(67)43(26(3)38(68)23-64)61-46(73)35-18-29(65)22-63(35)50(76)28(16-36(34)66)17-39(53)69;1-4-22(2)41-45(68)51-17-39(64)52-33-21-76(73)46-31(30-10-9-29(16-32(30)53-46)75-48(70)74-28-7-5-26(6-8-28)57(71)72)11-24(43(66)50-18-40(65)54-41)12-36(61)42(23(3)37(62)20-58)55-44(67)34-15-27(59)19-56(34)47(69)25(13-35(33)60)14-38(49)63;20-11-16-17(12-21)23-15-10-13(3-4-14(15)22-16)18(24)2-1-6-27-8-9-28-7-5-19(25)26;1-14(2,3)24-13(20)18-11(12(19)17-8-10-27(21,22)23)15(4,5)26-25-9-7-16-6/h8-11,23,28,36-37,39-41,50-51,54,59-61,81,87-88,91H,7,12-22,24-27,29-35H2,1-6H3,(H2,73,92)(H,74,96)(H,75,100)(H,76,97)(H,77,99)(H,80,94)(H,82,95)(H,83,93)(H,84,98)(H,104,105,106);8-9,19,25-29,34-35,38,42-44,59,64-65,68H,7,10-18,20-24,54H2,1-6H3,(H2,53,69)(H,55,75)(H,56,72)(H,57,74)(H,58,70)(H,60,71)(H,61,73)(H,79,80,81);5-10,16,22-25,27,33-34,37,41-42,53,58-59,62H,4,11-15,17-21H2,1-3H3,(H2,49,63)(H,50,66)(H,51,68)(H,52,64)(H,54,65)(H,55,67);3-4,10H,1-2,5-9,11-12H2,(H,25,26);11,16H,7-10H2,1-6H3,(H,17,19)(H,18,20)(H,21,22,23)/t36-,37-,39-,40-,41+,50-,51-,54-,59-,60-,61?,112?;25-,26-,27-,28-,29+,34-,35-,38-,42-,43-,44?,85?;22-,23-,24-,25-,27+,33-,34-,37-,41-,42-,76?;;/m000../s1.
What are the key properties of 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid?
2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid has a molecular weight of 5124.15 g/mol, XLogP of -1.11, 83 rotatable bonds, 42 hydrogen bond donors, and 79 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-amino-3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-3-methylbutanoyl]amino]ethanesulfonic acid;[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl] (4-nitrophenyl) carbonate;2-[[3-[2-[[(1R,4S,8R,10S,13S,16S,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-6,12,25,29,32,35,38-heptazapentacyclo[14.12.11.06,10.018,26.019,24]nonatriaconta-18(26),19(24),20,22-tetraen-22-yl]oxycarbonyl-methylamino]ethyldisulfanyl]-2-[3-[2-[2-[[2,3-bis(bromomethyl)quinoxaline-6-carbonyl]amino]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]ethanesulfonic acid;3-[2-[4-[2,3-bis(bromomethyl)quinoxalin-6-yl]-4-oxobutoxy]ethoxy]propanoic acid;2-[[3-methyl-3-[2-(methylamino)ethyldisulfanyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]ethanesulfonic acid is sourced from PubChem (CID 157336422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).