C89H147N23O24 — CID 163196018
N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid (PubChem CID 163196018) has the molecular formula C89H147N23O24 and a molecular weight of 1923.29 g/mol. Its IUPAC name is N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid.
| Compound Name | N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid |
|---|---|
| PubChem CID | 163196018 |
| Molecular Formula | C89H147N23O24 |
| Molecular Weight | 1923.29 g/mol |
| Exact Mass | 1922.10 |
| IUPAC Name | N-[1-[1-[1-[2-[1-[1-[2-[N-[1-[1-[1-[1-[1,5-dihydroxy-1-(1-hydroxy-3-phenylpropan-2-yl)imino-5-iminopentan-2-yl]imino-1,5-dihydroxy-5-iminopentan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]-C-hydroxycarbonimidoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]imino-1-hydroxy-4-methylpentan-2-yl]imino-2-hydroxyethyl]imino-1-hydroxy-2-methylpropan-2-yl]imino-1-hydroxy-3-methylbutan-2-yl]imino-1-hydroxy-2-methylpropan-2-yl]-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-(1-hydroxyethylideneamino)-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]propylidene]amino]pentanediimidic acid |
| SMILES | [H]/N=C(\O)CCC(/N=C(\O)C(C)/N=C(\O)C(C)(C)/N=C(\O)C(C)/N=C(\O)C(C)(C)/N=C(\O)C(C)/N=C(\O)C(C)(C)/N=C(\C)O)/C(O)=N/C(C)(C)/C(O)=N/C(/C(O)=N/C(C)(C)/C(O)=N/C/C(O)=N/C(CC(C)C)/C(O)=N/C(C)C(=O)N1CCCC1/C(O)=N/C(/C(O)=N/C(C)(C)/C(O)=N/C(C)(C)/C(O)=N/C(CC/C(O)=N/[H])/C(O)=N/C(CC/C(O)=N/[H])/C(O)=N/C(CO)Cc1ccccc1)C(C)C)C(C)C |
| InChI | InChI=1S/C89H147N23O24/c1-44(2)40-57(70(124)94-50(10)75(129)112-39-29-32-58(112)72(126)103-63(45(3)4)73(127)110-89(24,25)82(136)111-88(22,23)80(134)102-55(34-37-60(91)116)69(123)101-54(33-36-59(90)115)68(122)98-53(43-113)41-52-30-27-26-28-31-52)99-62(118)42-93-76(130)83(12,13)109-74(128)64(46(5)6)104-81(135)87(20,21)108-71(125)56(35-38-61(92)117)100-65(119)47(7)95-78(132)85(16,17)106-67(121)49(9)97-79(133)86(18,19)107-66(120)48(8)96-77(131)84(14,15)105-51(11)114/h26-28,30-31,44-50,53-58,63-64,113H,29,32-43H2,1-25H3,(H2,90,115)(H2,91,116)(H2,92,117)(H,93,130)(H,94,124)(H,95,132)(H,96,131)(H,97,133)(H,98,122)(H,99,118)(H,100,119)(H,101,123)(H,102,134)(H,103,126)(H,104,135)(H,105,114)(H,106,121)(H,107,120)(H,108,125)(H,109,128)(H,110,127)(H,111,136) |
| InChIKey | WPBRLKDZISCSTH-UHFFFAOYSA-N |
| XLogP | 13.29 |
| TPSA | 791.99 Ų |
| H-Bond Donors | 26 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 136 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1923.29 |
| LogP ≤ 5 | 13.29 |
| H-Bond Donors ≤ 5 | 26 |
| H-Bond Acceptors ≤ 10 | 24 |
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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