2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)

C259H420F6N48O68S4 — CID 172928904

IUPAC2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCC(=O)C2)CC(C)C)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O.NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)C1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H]1CSC/C(=N/OCC(=O)NCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC1=O
InChIInChI=1S/C109H174N22O26S2.C75H114N18O16S2.C37H68N4O11.C34H62N4O11.2C2HF3O2/c1-4-5-31-73-59-92(136)88-36-27-49-130(88)96(140)63-121-102(147)83(33-23-24-43-110)124-101(146)77(56-78-62-115-70-122-78)61-91(135)86(127-100(145)76(54-71(2)3)60-90(134)82(34-25-44-119-108(111)112)123-104(149)89-37-28-50-131(89)105(150)84(35-26-45-120-109(113)114)125-99(144)74-39-41-81(133)57-74)68-158-66-79(67-159-69-87(128-98(73)143)103(148)126-85(107(153)154)55-72-29-19-18-20-30-72)129-157-65-95(139)117-47-46-116-94(138)64-156-53-52-155-51-48-118-93(137)42-40-75(106(151)152)58-80(132)32-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-97(141)142;1-4-5-17-46-34-63(98)59-21-13-28-92(59)64(99)38-84-69(104)54(18-9-10-25-76)87-68(103)49(32-50-37-81-43-85-50)36-62(97)57(41-110-39-52(95)40-111-42-58(91-65(46)100)70(105)89-56(73(108)109)31-45-15-7-6-8-16-45)90-67(102)48(30-44(2)3)35-61(96)53(19-11-26-82-74(77)78)86-71(106)60-22-14-29-93(60)72(107)55(20-12-27-83-75(79)80)88-66(101)47-23-24-51(94)33-47;1-30(2)41-52-28-31(42)18-17-23-38-35(45)29-51-27-26-50-25-24-39-33(43)22-21-32(37(48)49)40-34(44)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47;35-49-26-28(39)16-15-21-36-32(42)27-48-25-24-47-23-22-37-30(40)20-19-29(34(45)46)38-31(41)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-33(43)44;2*3-2(4,5)1(6)7/h18-20,29-30,62,70-71,73-77,82-89H,4-17,21-28,31-61,63-69,110H2,1-3H3,(H,115,122)(H,116,138)(H,117,139)(H,118,137)(H,121,147)(H,123,149)(H,124,146)(H,125,144)(H,126,148)(H,127,145)(H,128,143)(H,141,142)(H,151,152)(H,153,154)(H4,111,112,119)(H4,113,114,120);6-8,15-16,37,43-44,46-49,53-60H,4-5,9-14,17-36,38-42,76H2,1-3H3,(H,81,85)(H,84,104)(H,86,106)(H,87,103)(H,88,101)(H,89,105)(H,90,102)(H,91,100)(H,108,109)(H4,77,78,82)(H4,79,80,83);32,34,40,44H,3-29H2,1-2H3,(H,38,45)(H,39,43)(H,46,47)(H,48,49);29H,1-27,35H2,(H,36,42)(H,37,40)(H,38,41)(H,43,44)(H,45,46);2*(H,6,7)/b129-79-;;;;;/t73-,74-,75?,76-,77-,82+,83+,84+,85+,86+,87+,88+,89+;46-,47-,48-,49-,53+,54+,55+,56+,57+,58+,59+,60+;32-,34?;29-;;/m1100../s1
InChIKeyJUGIXZTXGCMMIS-DFCGPMSLSA-N
MW5536.73 g/mol
LogP13.09
Rot. Bonds179

About 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)

2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 172928904) has the molecular formula C259H420F6N48O68S4 and a molecular weight of 5536.73 g/mol. Its IUPAC name is 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID172928904
Molecular FormulaC259H420F6N48O68S4
Molecular Weight5536.73 g/mol
Exact Mass5532.97
IUPAC Name2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCC(C)=NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCC(=O)C2)CC(C)C)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O.NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)C1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H]1CSC/C(=N/OCC(=O)NCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC1=O
InChIInChI=1S/C109H174N22O26S2.C75H114N18O16S2.C37H68N4O11.C34H62N4O11.2C2HF3O2/c1-4-5-31-73-59-92(136)88-36-27-49-130(88)96(140)63-121-102(147)83(33-23-24-43-110)124-101(146)77(56-78-62-115-70-122-78)61-91(135)86(127-100(145)76(54-71(2)3)60-90(134)82(34-25-44-119-108(111)112)123-104(149)89-37-28-50-131(89)105(150)84(35-26-45-120-109(113)114)125-99(144)74-39-41-81(133)57-74)68-158-66-79(67-159-69-87(128-98(73)143)103(148)126-85(107(153)154)55-72-29-19-18-20-30-72)129-157-65-95(139)117-47-46-116-94(138)64-156-53-52-155-51-48-118-93(137)42-40-75(106(151)152)58-80(132)32-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-97(141)142;1-4-5-17-46-34-63(98)59-21-13-28-92(59)64(99)38-84-69(104)54(18-9-10-25-76)87-68(103)49(32-50-37-81-43-85-50)36-62(97)57(41-110-39-52(95)40-111-42-58(91-65(46)100)70(105)89-56(73(108)109)31-45-15-7-6-8-16-45)90-67(102)48(30-44(2)3)35-61(96)53(19-11-26-82-74(77)78)86-71(106)60-22-14-29-93(60)72(107)55(20-12-27-83-75(79)80)88-66(101)47-23-24-51(94)33-47;1-30(2)41-52-28-31(42)18-17-23-38-35(45)29-51-27-26-50-25-24-39-33(43)22-21-32(37(48)49)40-34(44)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47;35-49-26-28(39)16-15-21-36-32(42)27-48-25-24-47-23-22-37-30(40)20-19-29(34(45)46)38-31(41)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-33(43)44;2*3-2(4,5)1(6)7/h18-20,29-30,62,70-71,73-77,82-89H,4-17,21-28,31-61,63-69,110H2,1-3H3,(H,115,122)(H,116,138)(H,117,139)(H,118,137)(H,121,147)(H,123,149)(H,124,146)(H,125,144)(H,126,148)(H,127,145)(H,128,143)(H,141,142)(H,151,152)(H,153,154)(H4,111,112,119)(H4,113,114,120);6-8,15-16,37,43-44,46-49,53-60H,4-5,9-14,17-36,38-42,76H2,1-3H3,(H,81,85)(H,84,104)(H,86,106)(H,87,103)(H,88,101)(H,89,105)(H,90,102)(H,91,100)(H,108,109)(H4,77,78,82)(H4,79,80,83);32,34,40,44H,3-29H2,1-2H3,(H,38,45)(H,39,43)(H,46,47)(H,48,49);29H,1-27,35H2,(H,36,42)(H,37,40)(H,38,41)(H,43,44)(H,45,46);2*(H,6,7)/b129-79-;;;;;/t73-,74-,75?,76-,77-,82+,83+,84+,85+,86+,87+,88+,89+;46-,47-,48-,49-,53+,54+,55+,56+,57+,58+,59+,60+;32-,34?;29-;;/m1100../s1
InChIKeyJUGIXZTXGCMMIS-DFCGPMSLSA-N
XLogP13.09
TPSA1827.35 Ų
H-Bond Donors49
H-Bond Acceptors74
Rotatable Bonds179
Heavy Atoms385
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005536.73
LogP ≤ 513.09
H-Bond Donors ≤ 549
H-Bond Acceptors ≤ 1074

Analyze 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

2-[3-[2-[2-[2-[2-[1-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyethenylamino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid
CID 172967380
(2R)-2-[[(6S,9S,12S,17S,20R,23S)-6-(4-aminobutyl)-12-[[(2S,5R)-5-[[(2R)-1-[(2R)-2-[[(2S)-5-[[5-[(5-amino-4-oxopentanoyl)amino]-4-oxopentanoyl]amino]-2-(3-amino-3-oxopropyl)-4-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-8-carbamimidamido-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-butyl-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
CID 148949148
(2S)-2-[[(6S,9S,12R,17R,20S,23S)-20-butyl-12-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-4-methylpentanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-6-[4-[[(5R)-12-methyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methoxycarbonylamino]butyl]-2,5,8,11,19,22-hexaoxo-14,15-dithia-1,4,7,10,18,21-hexazabicyclo[21.3.0]hexacosane-17-carbonyl]amino]-3-phenylpropanoic acid
CID 123392874
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7R,10S,19S,22S,34R)-34-[(3S)-3-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-5-amino-2,5-dioxopentyl]-28-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-31-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,30,33-nonaoxo-22-propan-2-yl-1,2-dithia-5,11,14,17,23,32-hexazacyclopentatriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
CID 157097627
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(19S,25S,28S,34S,40S)-52-[[2-[[(2S)-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-amino-3-hydroxypropanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-5-oxopentanoyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]-40-(4-aminobutyl)-49-benzyl-28-[(2S)-butan-2-yl]-31,43-bis(3-carbamimidamidopropyl)-34-(carboxymethyl)-16,19,22,25-tetrakis(hydroxymethyl)-10-(2-methylpropyl)-37-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48,51-hexadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47,50-hexadecazacyclotripentacontane-4-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid;2,2,2-trifluoroacetic acid
CID 163325263
5-[4-[9-(4-aminobutyl)-26-(6-aminohexyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-3-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 174168334
2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(4R,7S,10S,19S,22S,33R)-33-[[(2S)-2-[[1-[2-[[(2S)-2-acetamido-3-methylbutanoyl]amino]-4-carboxybutanoyl]pyrrolidine-2-carbonyl]amino]-4-amino-4-oxobutanoyl]amino]-27-[(2R)-butan-2-yl]-7,13-bis(2-carboxyethyl)-30-(carboxymethyl)-25-(1H-imidazol-5-ylmethyl)-10,16-bis(1H-indol-2-ylmethyl)-19-(2-methylsulfanylethyl)-6,9,12,15,18,21,24,29,32-nonaoxo-22-propan-2-yl-1,2-dithia-5,8,11,14,17,20,23,26,28,31-decazacyclotetratriacontane-4-carbonyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]heptanoic acid
CID 118601133
(2S)-5-[4-[(3S,6S,9S,12S,15R,20R,26S,29S,32S,35S)-26-(4-aminobutyl)-6-benzyl-12-[(2S)-butan-2-yl]-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[[(2S)-1,6-diamino-1-oxohexan-2-yl]carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-9-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 155884410
(2S)-2-[[2-[2-[2-[[2-[2-[2-[[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]ethoxy]ethoxy]acetyl]amino]-6-[bis[2-[[2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]hexanoic acid
CID 42611643
3-[(5R,8S,14S,17S,20S,23S,26R)-26-[[(2S)-5-amino-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-5-[[(2S)-1-[(2S)-2-[(7R)-10-carbamimidamido-7-[[(5S,8R)-1,12-diamino-8-[[(4S,7R)-7-[[(4S,7R)-1-amino-10-carbamimidamido-7-[[(4S,7R)-1,10-dicarbamimidamido-7-carbamoyl-5-oxodecan-4-yl]carbamoyl]-1,5-dioxodecan-4-yl]carbamoyl]-1,10-dicarbamimidamido-5-oxodecan-4-yl]carbamoyl]-6-oxododecan-5-yl]carbamoyl]-5-oxodecanoyl]pyrrolidin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamoyl]-8-(2-carboxyethyl)-23-(carboxymethyl)-14-[(1R)-1-hydroxyethyl]-20-methyl-7,10,13,16,19,22,25-heptaoxo-3,28-dithia-6,9,12,18,21,24-hexazabicyclo[28.4.0]tetratriaconta-1(34),30,32-trien-17-yl]propanoic acid
CID 162142767
5-[4-[9-(4-aminobutyl)-6-benzyl-12-butan-2-yl-32-(3-carbamimidamidopropyl)-3-(2-carboxyethyl)-15-[[1-[2-[[2-[[2-[[3-carboxy-2-(3-methylbutanoylamino)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-pyrrol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]amino]-20-[(1,6-diamino-1-oxohexan-2-yl)carbamoyl]-29-(hydroxymethyl)-2,5,8,11,14,22,25,28,31,34-decaoxo-17,18-dithia-1,4,7,10,13,21,24,27,30,33-decazabicyclo[33.3.0]octatriacontan-26-yl]butylamino]-2-(hexadecanoylamino)-5-oxopentanoic acid
CID 167592237
(3S)-4-[[(2S)-1-[[(2S)-1-[[(2R)-1-[3-[2-[2-[3-[[4-[[(2S)-1-amino-1-oxo-6-[[2-[4,7,10-tris(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetyl]amino]hexan-2-yl]amino]-4-oxobutanoyl]amino]propoxy]ethoxy]ethoxy]propylamino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-pyridin-4-ylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-3-[[(5R,11S,17S,20S,23S,26S,29R)-26-benzyl-23-(2-carboxyethyl)-5-(hexanoylamino)-20-[(1R)-1-hydroxyethyl]-6,12,18,21,24,27-hexaoxo-3,31-dithia-7,13,19,22,25,28-hexazatetracyclo[31.3.1.07,11.013,17]heptatriaconta-1(37),33,35-triene-29-carbonyl]amino]-4-oxobutanoic acid
CID 155479699

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 172928904) is 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) is CC(C)=NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.CCCC[C@@H]1CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC(=O)[C@@H](NC(=O)[C@@H](CC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCCN2C(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CCC(=O)C2)CC(C)C)CSCC(=O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC1=O.NOCC(=O)CCCNC(=O)COCCOCCNC(=O)CC[C@H](NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)NCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H]1CCC(=O)C1)C(=O)C[C@@H](CC(C)C)C(=O)N[C@H]1CSC/C(=N/OCC(=O)NCCNC(=O)COCCOCCNC(=O)CCC(CC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O)CSC[C@@H](C(=O)N[C@@H](Cc2ccccc2)C(=O)O)NC(=O)[C@H](CCCC)CC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)CC1=O.
What is the InChIKey of 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is JUGIXZTXGCMMIS-DFCGPMSLSA-N. The full InChI is InChI=1S/C109H174N22O26S2.C75H114N18O16S2.C37H68N4O11.C34H62N4O11.2C2HF3O2/c1-4-5-31-73-59-92(136)88-36-27-49-130(88)96(140)63-121-102(147)83(33-23-24-43-110)124-101(146)77(56-78-62-115-70-122-78)61-91(135)86(127-100(145)76(54-71(2)3)60-90(134)82(34-25-44-119-108(111)112)123-104(149)89-37-28-50-131(89)105(150)84(35-26-45-120-109(113)114)125-99(144)74-39-41-81(133)57-74)68-158-66-79(67-159-69-87(128-98(73)143)103(148)126-85(107(153)154)55-72-29-19-18-20-30-72)129-157-65-95(139)117-47-46-116-94(138)64-156-53-52-155-51-48-118-93(137)42-40-75(106(151)152)58-80(132)32-21-16-14-12-10-8-6-7-9-11-13-15-17-22-38-97(141)142;1-4-5-17-46-34-63(98)59-21-13-28-92(59)64(99)38-84-69(104)54(18-9-10-25-76)87-68(103)49(32-50-37-81-43-85-50)36-62(97)57(41-110-39-52(95)40-111-42-58(91-65(46)100)70(105)89-56(73(108)109)31-45-15-7-6-8-16-45)90-67(102)48(30-44(2)3)35-61(96)53(19-11-26-82-74(77)78)86-71(106)60-22-14-29-93(60)72(107)55(20-12-27-83-75(79)80)88-66(101)47-23-24-51(94)33-47;1-30(2)41-52-28-31(42)18-17-23-38-35(45)29-51-27-26-50-25-24-39-33(43)22-21-32(37(48)49)40-34(44)19-15-13-11-9-7-5-3-4-6-8-10-12-14-16-20-36(46)47;35-49-26-28(39)16-15-21-36-32(42)27-48-25-24-47-23-22-37-30(40)20-19-29(34(45)46)38-31(41)17-13-11-9-7-5-3-1-2-4-6-8-10-12-14-18-33(43)44;2*3-2(4,5)1(6)7/h18-20,29-30,62,70-71,73-77,82-89H,4-17,21-28,31-61,63-69,110H2,1-3H3,(H,115,122)(H,116,138)(H,117,139)(H,118,137)(H,121,147)(H,123,149)(H,124,146)(H,125,144)(H,126,148)(H,127,145)(H,128,143)(H,141,142)(H,151,152)(H,153,154)(H4,111,112,119)(H4,113,114,120);6-8,15-16,37,43-44,46-49,53-60H,4-5,9-14,17-36,38-42,76H2,1-3H3,(H,81,85)(H,84,104)(H,86,106)(H,87,103)(H,88,101)(H,89,105)(H,90,102)(H,91,100)(H,108,109)(H4,77,78,82)(H4,79,80,83);32,34,40,44H,3-29H2,1-2H3,(H,38,45)(H,39,43)(H,46,47)(H,48,49);29H,1-27,35H2,(H,36,42)(H,37,40)(H,38,41)(H,43,44)(H,45,46);2*(H,6,7)/b129-79-;;;;;/t73-,74-,75?,76-,77-,82+,83+,84+,85+,86+,87+,88+,89+;46-,47-,48-,49-,53+,54+,55+,56+,57+,58+,59+,60+;32-,34?;29-;;/m1100../s1.
What are the key properties of 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid)?
2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 5536.73 g/mol, XLogP of 13.09, 179 rotatable bonds, 49 hydrogen bond donors, and 74 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-[2-[2-[2-[[2-[(Z)-[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-carbamimidamido-5-[[(2S)-1-[(2S)-5-carbamimidamido-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-20-[[(1S)-1-carboxy-2-phenylethyl]carbamoyl]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,22,25-hexaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosan-16-ylidene]amino]oxyacetyl]amino]ethylamino]-2-oxoethoxy]ethoxy]ethylamino]-3-oxopropyl]-4-oxohenicosanedioic acid;(2S)-2-[[(6S,9R,12R,20R,23R,26S)-6-(4-aminobutyl)-23-butyl-12-[[(2R,5S)-8-(diaminomethylideneamino)-5-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(1R)-3-oxocyclopentanecarbonyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-2-(2-methylpropyl)-4-oxooctanoyl]amino]-9-(1H-imidazol-5-ylmethyl)-2,5,8,11,16,22,25-heptaoxo-14,18-dithia-1,4,7,21-tetrazabicyclo[24.3.0]nonacosane-20-carbonyl]amino]-3-phenylpropanoic acid;18-[[(1S)-4-[2-[2-[2-[(5-aminooxy-4-oxopentyl)amino]-2-oxoethoxy]ethoxy]ethylamino]-1-carboxy-4-oxobutyl]amino]-18-oxooctadecanoic acid;18-[[(1S)-1-carboxy-4-oxo-4-[2-[2-[2-oxo-2-[[4-oxo-5-(propan-2-ylideneamino)oxypentyl]amino]ethoxy]ethoxy]ethylamino]butyl]amino]-18-hydroxyoctadecanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 172928904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).