(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate

C263H492N18O126S26 — CID 159143779

IUPAC(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
SMILESCC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCS.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)O)C(CN)C(=O)O.CC(C)[C@H](N)C(=O)NCC(C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)OC(=O)C(C)C.CC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.CCC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@H](CN)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)OC(C)OC(=O)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)OCC
InChIInChI=1S/2C35H62N2O18S2.C31H60N4O12S2.C31H54N2O18S2.C29H52O14S4.C27H52N4O12S2.C22H42O8S4.C21H42N2O10S2.C17H34N2O10S2.C15H32O6S4/c1-13-48-30(40)26(18-36-32(42)54-24(7)52-28(38)22(3)4)34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)27(31(41)49-14-2)19-37-33(43)55-25(8)53-29(39)23(5)6;1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6;1-11-44-28(38)22(16-34-26(36)24(32)20(3)4)30(7,8)18-46-48(40,41)14-13-15-49(42,43)47-19-31(9,10)23(29(39)45-12-2)17-35-27(37)25(33)21(5)6;1-18(2)26(38)48-20(5)50-28(40)32-14-22(24(34)35)30(7,8)16-46-52(42,43)12-11-13-53(44,45)47-17-31(9,10)23(25(36)37)15-33-29(41)51-21(6)49-27(39)19(3)4;1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4;1-16(2)20(28)22(32)30-12-18(24(34)35)26(5,6)14-42-44(38,39)10-9-11-45(40,41)43-15-27(7,8)19(25(36)37)13-31-23(33)21(29)17(3)4;1-8-19(23)31-12-10-21(4,5)16-29-33(25,26)14-9-15-34(27,28)30-17-22(6,7)11-13-32-20(24)18(2)3;1-7-30-18(24)16(12-22)20(3,4)14-32-34(26,27)10-9-11-35(28,29)33-15-21(5,6)17(13-23)19(25)31-8-2;1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23;1-14(2,6-8-22)12-20-24(16,17)10-5-11-25(18,19)21-13-15(3,4)7-9-23/h2*22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43);20-25H,11-19,32-33H2,1-10H3,(H,34,36)(H,35,37);18-23H,11-17H2,1-10H3,(H,32,40)(H,33,41)(H,34,35)(H,36,37);20-23H,11-19H2,1-10H3;16-21H,9-15,28-29H2,1-8H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37);18H,8-17H2,1-7H3;16-17H,7-15,22-23H2,1-6H3;12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23);22-23H,5-13H2,1-4H3/t2*24?,25?,26-,27-;22-,23-,24-,25-;20?,21?,22-,23-;;18-,19?,20-,21-;;16-,17-;12-,13?;/m0100.0.00./s1
InChIKeyKIKRIBNRTXEQGS-DLUYKESFSA-N
MW6756.57 g/mol
LogP21.62
Rot. Bonds210

About (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate

(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate (PubChem CID 159143779) has the molecular formula C263H492N18O126S26 and a molecular weight of 6756.57 g/mol. Its IUPAC name is (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate.

Molecular Properties

Compound Name(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
PubChem CID159143779
Molecular FormulaC263H492N18O126S26
Molecular Weight6756.57 g/mol
Exact Mass6750.54
IUPAC Name(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
SMILESCC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCS.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)O)C(CN)C(=O)O.CC(C)[C@H](N)C(=O)NCC(C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)OC(=O)C(C)C.CC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.CCC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@H](CN)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)OC(C)OC(=O)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)OCC
InChIInChI=1S/2C35H62N2O18S2.C31H60N4O12S2.C31H54N2O18S2.C29H52O14S4.C27H52N4O12S2.C22H42O8S4.C21H42N2O10S2.C17H34N2O10S2.C15H32O6S4/c1-13-48-30(40)26(18-36-32(42)54-24(7)52-28(38)22(3)4)34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)27(31(41)49-14-2)19-37-33(43)55-25(8)53-29(39)23(5)6;1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6;1-11-44-28(38)22(16-34-26(36)24(32)20(3)4)30(7,8)18-46-48(40,41)14-13-15-49(42,43)47-19-31(9,10)23(29(39)45-12-2)17-35-27(37)25(33)21(5)6;1-18(2)26(38)48-20(5)50-28(40)32-14-22(24(34)35)30(7,8)16-46-52(42,43)12-11-13-53(44,45)47-17-31(9,10)23(25(36)37)15-33-29(41)51-21(6)49-27(39)19(3)4;1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4;1-16(2)20(28)22(32)30-12-18(24(34)35)26(5,6)14-42-44(38,39)10-9-11-45(40,41)43-15-27(7,8)19(25(36)37)13-31-23(33)21(29)17(3)4;1-8-19(23)31-12-10-21(4,5)16-29-33(25,26)14-9-15-34(27,28)30-17-22(6,7)11-13-32-20(24)18(2)3;1-7-30-18(24)16(12-22)20(3,4)14-32-34(26,27)10-9-11-35(28,29)33-15-21(5,6)17(13-23)19(25)31-8-2;1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23;1-14(2,6-8-22)12-20-24(16,17)10-5-11-25(18,19)21-13-15(3,4)7-9-23/h2*22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43);20-25H,11-19,32-33H2,1-10H3,(H,34,36)(H,35,37);18-23H,11-17H2,1-10H3,(H,32,40)(H,33,41)(H,34,35)(H,36,37);20-23H,11-19H2,1-10H3;16-21H,9-15,28-29H2,1-8H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37);18H,8-17H2,1-7H3;16-17H,7-15,22-23H2,1-6H3;12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23);22-23H,5-13H2,1-4H3/t2*24?,25?,26-,27-;22-,23-,24-,25-;20?,21?,22-,23-;;18-,19?,20-,21-;;16-,17-;12-,13?;/m0100.0.00./s1
InChIKeyKIKRIBNRTXEQGS-DLUYKESFSA-N
XLogP21.62
TPSA2153.28 Ų
H-Bond Donors26
H-Bond Acceptors134
Rotatable Bonds210
Heavy Atoms433
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5006756.57
LogP ≤ 521.62
H-Bond Donors ≤ 526
H-Bond Acceptors ≤ 10134

Analyze (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate with MolForge

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Related Compounds

3-[(4R)-4-amino-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4,4-dimethyl-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-ethoxy-2,2-dimethyl-5-oxopentoxy]sulfonylpropane-1-sulfonic acid;(2S)-2-(aminomethyl)-3,3-dimethyl-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2S)-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-(3-sulfopropylsulfonyloxy)butanoic acid;(2R)-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-(3-sulfopropylsulfonyloxy)pentanoic acid;3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropane-1-sulfonic acid
CID 157111464
ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate
CID 88862901
1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate
CID 88862904
(2R)-2-amino-5-[3-[(4R)-4-amino-4-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-4,4-dimethylpentanoic acid;benzyl 3-[3-(2,2-dimethyl-3-oxo-3-phenylmethoxypropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate;(2R)-5-[3-[(4R)-4-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoic acid;ethyl 3-[3-(3-ethoxy-2,2-dimethyl-3-oxopropoxy)sulfonylpropylsulfonyloxy]-2,2-dimethylpropanoate;methyl 2-[3-(2-methoxycarbonylphenoxy)sulfonylpropylsulfonyloxy]benzoate
CID 162151906
3-[(3S)-4-(1-ethoxycarbonyloxyethoxy)-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 50938684
(3S)-3-(aminomethyl)-5-methylhexanoic acid;(3S)-5-methyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]hexanoic acid
CID 160656686
bis[4-[[(2R)-2-amino-3-phenylpropanoyl]amino]-2,2-dimethylbutyl] propane-1,3-disulfonate
CID 88862891
(3S,5R)-5-methyl-3-[[[(1R)-1-(2-methylpropanoyloxy)ethoxy]carbonylamino]methyl]octanoic acid
CID 53234672
1-pentanoyloxyethyl (2R)-4-(3-acetamidopropylsulfonyloxy)-2-hydroxy-3,3-dimethylbutanoate
CID 87423283
2-[[4-(3-acetamidopropylsulfonyloxy)-3,3-dimethylbutyl]carbamoyloxy]ethyl 2-methylpropanoate
CID 87635586
3-[(3R)-4-ethoxy-3-hydroxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropane-1-sulfonic acid
CID 88862865
2-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]-3-methylbutanoic acid
CID 79011963

Frequently Asked Questions

What is the IUPAC name of (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The IUPAC name of (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate (CID 159143779) is (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate.
What is the SMILES notation for (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The canonical SMILES for (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate is CC(C)(CCS)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCS.CC(C)(COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)O)C(CN)C(=O)O.CC(C)[C@H](N)C(=O)NCC(C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)O.CC(OC(=O)NC[C@@H](C(=O)O)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)O)OC(=O)C(C)C.CC(OC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)OC(C)OC(=O)C(C)C)OC(=O)C(C)C.CCC(=O)SCCC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)CCSC(=O)C(C)C.CCOC(=O)[C@@H](CC(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)C[C@@H](NC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC)NC(=O)OC(C)OC(=O)C(C)C.CCOC(=O)[C@H](CN)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CN)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)OC(C)OC(=O)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)OC(C)OC(=O)C(C)C)C(=O)OCC.CCOC(=O)[C@H](CNC(=O)[C@@H](N)C(C)C)C(C)(C)COS(=O)(=O)CCCS(=O)(=O)OCC(C)(C)[C@@H](CNC(=O)[C@@H](N)C(C)C)C(=O)OCC.
What is the InChIKey of (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
The InChIKey is KIKRIBNRTXEQGS-DLUYKESFSA-N. The full InChI is InChI=1S/2C35H62N2O18S2.C31H60N4O12S2.C31H54N2O18S2.C29H52O14S4.C27H52N4O12S2.C22H42O8S4.C21H42N2O10S2.C17H34N2O10S2.C15H32O6S4/c1-13-48-30(40)26(18-36-32(42)54-24(7)52-28(38)22(3)4)34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)27(31(41)49-14-2)19-37-33(43)55-25(8)53-29(39)23(5)6;1-13-48-30(40)26(36-32(42)54-24(7)52-28(38)22(3)4)18-34(9,10)20-50-56(44,45)16-15-17-57(46,47)51-21-35(11,12)19-27(31(41)49-14-2)37-33(43)55-25(8)53-29(39)23(5)6;1-11-44-28(38)22(16-34-26(36)24(32)20(3)4)30(7,8)18-46-48(40,41)14-13-15-49(42,43)47-19-31(9,10)23(29(39)45-12-2)17-35-27(37)25(33)21(5)6;1-18(2)26(38)48-20(5)50-28(40)32-14-22(24(34)35)30(7,8)16-46-52(42,43)12-11-13-53(44,45)47-17-31(9,10)23(25(36)37)15-33-29(41)51-21(6)49-27(39)19(3)4;1-20(2)24(30)40-22(5)42-26(32)44-14-12-28(7,8)18-38-46(34,35)16-11-17-47(36,37)39-19-29(9,10)13-15-45-27(33)43-23(6)41-25(31)21(3)4;1-16(2)20(28)22(32)30-12-18(24(34)35)26(5,6)14-42-44(38,39)10-9-11-45(40,41)43-15-27(7,8)19(25(36)37)13-31-23(33)21(29)17(3)4;1-8-19(23)31-12-10-21(4,5)16-29-33(25,26)14-9-15-34(27,28)30-17-22(6,7)11-13-32-20(24)18(2)3;1-7-30-18(24)16(12-22)20(3,4)14-32-34(26,27)10-9-11-35(28,29)33-15-21(5,6)17(13-23)19(25)31-8-2;1-16(2,12(8-18)14(20)21)10-28-30(24,25)6-5-7-31(26,27)29-11-17(3,4)13(9-19)15(22)23;1-14(2,6-8-22)12-20-24(16,17)10-5-11-25(18,19)21-13-15(3,4)7-9-23/h2*22-27H,13-21H2,1-12H3,(H,36,42)(H,37,43);20-25H,11-19,32-33H2,1-10H3,(H,34,36)(H,35,37);18-23H,11-17H2,1-10H3,(H,32,40)(H,33,41)(H,34,35)(H,36,37);20-23H,11-19H2,1-10H3;16-21H,9-15,28-29H2,1-8H3,(H,30,32)(H,31,33)(H,34,35)(H,36,37);18H,8-17H2,1-7H3;16-17H,7-15,22-23H2,1-6H3;12-13H,5-11,18-19H2,1-4H3,(H,20,21)(H,22,23);22-23H,5-13H2,1-4H3/t2*24?,25?,26-,27-;22-,23-,24-,25-;20?,21?,22-,23-;;18-,19?,20-,21-;;16-,17-;12-,13?;/m0100.0.00./s1.
What are the key properties of (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate?
(2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate has a molecular weight of 6756.57 g/mol, XLogP of 21.62, 210 rotatable bonds, 26 hydrogen bond donors, and 134 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[3-[(3S)-4-amino-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-(aminomethyl)-3,3-dimethylbutanoic acid;(2S)-4-[3-[(3S)-4-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxy-2,2-dimethylbutoxy]sulfonylpropylsulfonyloxy]-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-3,3-dimethylbutanoic acid;bis(2,2-dimethyl-4-sulfanylbutyl) propane-1,3-disulfonate;(2S)-4-[3-[(3S)-3-carboxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoic acid;1-[4-[3-[2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylsulfanyl]butoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl]sulfanylcarbonyloxyethyl 2-methylpropanoate;S-[4-[3-(2,2-dimethyl-4-propanoylsulfanylbutoxy)sulfonylpropylsulfonyloxy]-3,3-dimethylbutyl] 2-methylpropanethioate;ethyl (2S)-2-(aminomethyl)-4-[3-[(3S)-3-(aminomethyl)-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-2-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-[3-[(3S)-3-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-4-ethoxy-2,2-dimethyl-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethylbutanoate;ethyl (2S)-4-[3-[(3S)-4-ethoxy-2,2-dimethyl-3-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]-4-oxobutoxy]sulfonylpropylsulfonyloxy]-3,3-dimethyl-2-[[1-(2-methylpropanoyloxy)ethoxycarbonylamino]methyl]butanoate;ethyl (2R)-5-[3-[(4R)-5-ethoxy-2,2-dimethyl-4-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]-5-oxopentoxy]sulfonylpropylsulfonyloxy]-4,4-dimethyl-2-[1-(2-methylpropanoyloxy)ethoxycarbonylamino]pentanoate is sourced from PubChem (CID 159143779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).