dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide

C167H302Ca2N23Na2O74S4+3 — CID 163924238

IUPACdicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide
SMILESCC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O)CC(C)(C)C.CC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)ON1C(=O)CCC1=O)CC(C)(C)C.CN(C)CCN(CCN(CC(=O)O)C(=O)O)CC(=O)ON1C(=O)CCC1=O.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(C[NH2+][O-])C[NH2+][O-])CCN(CC(=O)[O-])CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[Ca+2].[Ca+2].[H+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C51H99N5O16S2.C35H69N7O18S2.C31H56N4O8.C27H53N3O6.C15H24N4O8.8CO2.2Ca.2Na.2H2O/c1-48(2,3)33-56(34-49(4,5)6)21-19-54(18-20-55(29-38(59)71-50(7,8)9)30-39(60)72-51(10,11)12)28-37(58)53-17-27-74-25-15-23-67-45-42(63)40(61)35(31-57)69-47(45)68-32-36-41(62)43(64)44(46(65-13)70-36)66-22-14-24-73-26-16-52;1-55-34-32(56-10-2-12-61-14-4-36)31(52)29(50)24(60-34)20-58-35-33(30(51)28(49)23(19-43)59-35)57-11-3-13-62-15-5-37-25(44)16-40(7-9-42(21-38-53)22-39-54)6-8-41(17-26(45)46)18-27(47)48;1-28(2,3)21-33(22-29(4,5)6)16-15-32(19-26(39)43-35-23(36)13-14-24(35)37)17-18-34(27(40)42-31(10,11)12)20-25(38)41-30(7,8)9;1-24(2,3)19-29(20-25(4,5)6)14-13-28(17-21(31)32)15-16-30(23(34)36-27(10,11)12)18-22(33)35-26(7,8)9;1-16(2)5-6-17(7-8-18(15(25)26)9-13(22)23)10-14(24)27-19-11(20)3-4-12(19)21;8*2-1-3;;;;;;/h35-36,40-47,57,61-64H,14-34,52H2,1-13H3,(H,53,58);23-24,28-35,43,49-52H,2-22,36,38-39H2,1H3,(H,37,44)(H,45,46)(H,47,48);13-22H2,1-12H3;13-20H2,1-12H3,(H,31,32);3-10H2,1-2H3,(H,22,23)(H,25,26);;;;;;;;;;;;;2*1H2/q;;;;;;;;;;;;;2*+2;2*+1;;/p-3/t35-,36-,40-,41-,42+,43+,44-,45-,46+,47+;23-,24-,28-,29-,30+,31+,32-,33-,34+,35+;;;;;;;;;;;;;;;;;/m11................./s1
InChIKeyGQEVZQXSBMJVSV-KOVVUFNVSA-K
MW4070.74 g/mol
LogP-13.55
Rot. Bonds106

About dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide

dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide (PubChem CID 163924238) has the molecular formula C167H302Ca2N23Na2O74S4+3 and a molecular weight of 4070.74 g/mol. Its IUPAC name is dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide.

Molecular Properties

Compound Namedicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide
PubChem CID163924238
Molecular FormulaC167H302Ca2N23Na2O74S4+3
Molecular Weight4070.74 g/mol
Exact Mass4067.85
IUPAC Namedicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide
SMILESCC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O)CC(C)(C)C.CC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)ON1C(=O)CCC1=O)CC(C)(C)C.CN(C)CCN(CCN(CC(=O)O)C(=O)O)CC(=O)ON1C(=O)CCC1=O.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(C[NH2+][O-])C[NH2+][O-])CCN(CC(=O)[O-])CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[Ca+2].[Ca+2].[H+].[Na+].[Na+].[OH-].[OH-]
InChIInChI=1S/C51H99N5O16S2.C35H69N7O18S2.C31H56N4O8.C27H53N3O6.C15H24N4O8.8CO2.2Ca.2Na.2H2O/c1-48(2,3)33-56(34-49(4,5)6)21-19-54(18-20-55(29-38(59)71-50(7,8)9)30-39(60)72-51(10,11)12)28-37(58)53-17-27-74-25-15-23-67-45-42(63)40(61)35(31-57)69-47(45)68-32-36-41(62)43(64)44(46(65-13)70-36)66-22-14-24-73-26-16-52;1-55-34-32(56-10-2-12-61-14-4-36)31(52)29(50)24(60-34)20-58-35-33(30(51)28(49)23(19-43)59-35)57-11-3-13-62-15-5-37-25(44)16-40(7-9-42(21-38-53)22-39-54)6-8-41(17-26(45)46)18-27(47)48;1-28(2,3)21-33(22-29(4,5)6)16-15-32(19-26(39)43-35-23(36)13-14-24(35)37)17-18-34(27(40)42-31(10,11)12)20-25(38)41-30(7,8)9;1-24(2,3)19-29(20-25(4,5)6)14-13-28(17-21(31)32)15-16-30(23(34)36-27(10,11)12)18-22(33)35-26(7,8)9;1-16(2)5-6-17(7-8-18(15(25)26)9-13(22)23)10-14(24)27-19-11(20)3-4-12(19)21;8*2-1-3;;;;;;/h35-36,40-47,57,61-64H,14-34,52H2,1-13H3,(H,53,58);23-24,28-35,43,49-52H,2-22,36,38-39H2,1H3,(H,37,44)(H,45,46)(H,47,48);13-22H2,1-12H3;13-20H2,1-12H3,(H,31,32);3-10H2,1-2H3,(H,22,23)(H,25,26);;;;;;;;;;;;;2*1H2/q;;;;;;;;;;;;;2*+2;2*+1;;/p-3/t35-,36-,40-,41-,42+,43+,44-,45-,46+,47+;23-,24-,28-,29-,30+,31+,32-,33-,34+,35+;;;;;;;;;;;;;;;;;/m11................./s1
InChIKeyGQEVZQXSBMJVSV-KOVVUFNVSA-K
XLogP-13.55
TPSA1361.68 Ų
H-Bond Donors19
H-Bond Acceptors89
Rotatable Bonds106
Heavy Atoms272
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004070.74
LogP ≤ 5-13.55
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1089

Analyze dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide with MolForge

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Launch Full Analysis

Related Compounds

2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoamino)methyl]amino]ethyl]amino]ethyl-(carboxymethyl)amino]acetic acid
CID 162696939
2-[2-[2-[[2-[2-[3-[(2S,3S,5S)-6-[[(2S,3S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,3S,5S)-3-[3-[2-[[1-amino-2-[(2R,4R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]ethyl-methylamino]ethyl-methylamino]acetic acid
CID 164806565
2-[2-[4-[[2-[2-[3-[(2S,4S,5S)-6-[[(2S,4S,5S)-3-[3-(2-aminoethylsulfanyl)propoxy]-6-[[(2S,4S,5S)-3-[3-[2-[[1-amino-2-[(2R,3R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylethylidene]amino]ethylsulfanyl]propoxy]-6-ethyl-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxyoxan-2-yl]oxymethyl]-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-(carboxymethyl)amino]butyl-methylamino]ethyl-methylamino]acetic acid
CID 156683057
N-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-[[(2R,3S,4S,5R,6S)-3,4,6-trihydroxy-5-(3-propylsulfanylpropoxy)oxan-2-yl]methoxy]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
CID 174117395
2-[2-[4-[carboxymethyl-[2-[2-[3-[(2S,4S,5S)-6-ethyl-4,5-dihydroxy-2-methoxyoxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]amino]butyl-methylamino]ethyl-methylamino]acetic acid
CID 156683056
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[bis[2-[6-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl-[2-[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethyl]amino]hexylamino]-2-oxoethyl]amino]acetyl]amino]hexanoate
CID 176727009
tert-butyl 2-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl-[2-[[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate
CID 10556782
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[9-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-6-oxononyl]amino]-2-oxoethyl]-[2-oxo-2-[5-[[2-[[2-oxo-2-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]-[2-oxo-2-[2-[(2R,3S,4S,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]ethyl]amino]acetyl]amino]hexanoate
CID 159178908
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[[4-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-4-oxobutyl]amino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
CID 118002247
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[5-[[2-[bis[2-oxo-2-[2-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyethylamino]ethyl]amino]acetyl]amino]pentylamino]-2-oxoethyl]-[2-oxo-2-[[6-oxo-6-[2-[(2R,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyethylamino]hexyl]amino]ethyl]amino]acetyl]amino]hexanoate
CID 135338028
(2,5-dioxopyrrolidin-1-yl) 6-[[2-[[2-[2-[(2S,3S,4S,5R,6R)-3,5-dihydroxy-4-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyethylamino]-2-oxoethyl]-[2-oxo-2-[2-[[(2S,3S,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]methoxy]ethylamino]ethyl]amino]acetyl]amino]hexanoate
CID 148925755
N-[2-[4-[(2S,3R,4R,5S,6R)-2-[[(2R,3S,4R,5R,6S)-6-[[(2R,3S,4R,5R,6S)-3,4-dihydroxy-6-methoxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-3,4-dihydroxy-5-[4-[2-[[2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetyl]amino]ethylsulfanyl]butyl]oxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]butylsulfanyl]ethyl]-2-[(2R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanylacetamide
CID 170942677

Frequently Asked Questions

What is the IUPAC name of dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide?
The IUPAC name of dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide (CID 163924238) is dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide.
What is the SMILES notation for dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide?
The canonical SMILES for dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide is CC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)O)CC(C)(C)C.CC(C)(C)CN(CCN(CCN(CC(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC(=O)ON1C(=O)CCC1=O)CC(C)(C)C.CN(C)CCN(CCN(CC(=O)O)C(=O)O)CC(=O)ON1C(=O)CCC1=O.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CC(C)(C)C)[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2OCCCSCCNC(=O)CN(CCN(C[NH2+][O-])C[NH2+][O-])CCN(CC(=O)[O-])CC(=O)[O-])[C@@H](O)[C@H](O)[C@H]1OCCCSCCN.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.O=C=O.[Ca+2].[Ca+2].[H+].[Na+].[Na+].[OH-].[OH-].
What is the InChIKey of dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide?
The InChIKey is GQEVZQXSBMJVSV-KOVVUFNVSA-K. The full InChI is InChI=1S/C51H99N5O16S2.C35H69N7O18S2.C31H56N4O8.C27H53N3O6.C15H24N4O8.8CO2.2Ca.2Na.2H2O/c1-48(2,3)33-56(34-49(4,5)6)21-19-54(18-20-55(29-38(59)71-50(7,8)9)30-39(60)72-51(10,11)12)28-37(58)53-17-27-74-25-15-23-67-45-42(63)40(61)35(31-57)69-47(45)68-32-36-41(62)43(64)44(46(65-13)70-36)66-22-14-24-73-26-16-52;1-55-34-32(56-10-2-12-61-14-4-36)31(52)29(50)24(60-34)20-58-35-33(30(51)28(49)23(19-43)59-35)57-11-3-13-62-15-5-37-25(44)16-40(7-9-42(21-38-53)22-39-54)6-8-41(17-26(45)46)18-27(47)48;1-28(2,3)21-33(22-29(4,5)6)16-15-32(19-26(39)43-35-23(36)13-14-24(35)37)17-18-34(27(40)42-31(10,11)12)20-25(38)41-30(7,8)9;1-24(2,3)19-29(20-25(4,5)6)14-13-28(17-21(31)32)15-16-30(23(34)36-27(10,11)12)18-22(33)35-26(7,8)9;1-16(2)5-6-17(7-8-18(15(25)26)9-13(22)23)10-14(24)27-19-11(20)3-4-12(19)21;8*2-1-3;;;;;;/h35-36,40-47,57,61-64H,14-34,52H2,1-13H3,(H,53,58);23-24,28-35,43,49-52H,2-22,36,38-39H2,1H3,(H,37,44)(H,45,46)(H,47,48);13-22H2,1-12H3;13-20H2,1-12H3,(H,31,32);3-10H2,1-2H3,(H,22,23)(H,25,26);;;;;;;;;;;;;2*1H2/q;;;;;;;;;;;;;2*+2;2*+1;;/p-3/t35-,36-,40-,41-,42+,43+,44-,45-,46+,47+;23-,24-,28-,29-,30+,31+,32-,33-,34+,35+;;;;;;;;;;;;;;;;;/m11................./s1.
What are the key properties of dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide?
dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide has a molecular weight of 4070.74 g/mol, XLogP of -13.55, 106 rotatable bonds, 19 hydrogen bond donors, and 89 hydrogen bond acceptors.
Where does this data come from?
All data for dicalcium;disodium;2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis[(oxidoazaniumyl)methyl]amino]ethyl]amino]ethyl-(carboxylatomethyl)amino]acetate;2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetic acid;tert-butyl 2-[2-[[2-[2-[3-[(2S,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-5-[3-(2-aminoethylsulfanyl)propoxy]-3,4-dihydroxy-6-methoxyoxan-2-yl]methoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxypropylsulfanyl]ethylamino]-2-oxoethyl]-[2-[bis(2,2-dimethylpropyl)amino]ethyl]amino]ethyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate;octakis(carbon dioxide);2-[carboxy-[2-[2-(dimethylamino)ethyl-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]amino]ethyl]amino]acetic acid;(2,5-dioxopyrrolidin-1-yl) 2-[2-[bis(2,2-dimethylpropyl)amino]ethyl-[2-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]amino]acetate;hydron;dihydroxide is sourced from PubChem (CID 163924238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).