C94H155N23O24 — CID 100999842
(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]-2-methylpropylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylbutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediimidic acid (PubChem CID 100999842) has the molecular formula C94H155N23O24 and a molecular weight of 1991.41 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]-2-methylpropylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylbutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediimidic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]-2-methylpropylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylbutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediimidic acid |
|---|---|
| PubChem CID | 100999842 |
| Molecular Formula | C94H155N23O24 |
| Molecular Weight | 1991.41 g/mol |
| Exact Mass | 1990.16 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[[(2S)-1-[2-[[(2S)-2-[[2-[[2-[[(2S)-2-[[2-[[(2S)-1,5-dihydroxy-2-[[1-hydroxy-2-[[1-hydroxy-2-[[(2S)-1-hydroxy-2-[[1-hydroxy-2-[[hydroxy-[(2S)-1-[2-(1-hydroxyethylideneamino)-2-methylpropanoyl]pyrrolidin-2-yl]methylidene]amino]-2-methylpropylidene]amino]propylidene]amino]-2-methylpropylidene]amino]-2-methylpropylidene]amino]-5-iminopentylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-2-methylpropanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxy-2-methylpropylidene]amino]-1-hydroxy-2-methylbutylidene]amino]-1,5-dihydroxy-5-iminopentylidene]amino]-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pentanediimidic acid |
| SMILES | [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)[C@](C)(CC)/N=C(\O)C(C)(C)/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)C(C)(C)/N=C(\O)[C@H](CC(C)C)/N=C(\O)C/N=C(\O)C(C)(C)/N=C(\O)[C@@H](/N=C(\O)C(C)(C)/N=C(\O)[C@H](CC/C(O)=N/[H])/N=C(\O)C(C)(C)/N=C(\O)C(C)(C)/N=C(\O)[C@H](C)/N=C(\O)C(C)(C)/N=C(\O)[C@@H]1CCCN1C(=O)C(C)(C)/N=C(\C)O)C(C)C)C(C)C)/C(O)=N/[C@H](CO)Cc1ccccc1 |
| InChI | InChI=1S/C94H155N23O24/c1-27-94(26,83(139)104-57(38-41-63(96)121)70(126)102-56(37-40-62(95)120)69(125)100-55(48-118)46-54-33-29-28-30-34-54)115-82(138)91(20,21)113-75(131)66(50(4)5)105-73(129)60-35-31-43-116(60)85(141)93(24,25)110-72(128)59(45-49(2)3)101-65(123)47-98-77(133)86(10,11)112-76(132)67(51(6)7)106-80(136)88(14,15)109-71(127)58(39-42-64(97)122)103-79(135)89(16,17)114-81(137)90(18,19)108-68(124)52(8)99-78(134)87(12,13)111-74(130)61-36-32-44-117(61)84(140)92(22,23)107-53(9)119/h28-30,33-34,49-52,55-61,66-67,118H,27,31-32,35-48H2,1-26H3,(H2,95,120)(H2,96,121)(H2,97,122)(H,98,133)(H,99,134)(H,100,125)(H,101,123)(H,102,126)(H,103,135)(H,104,139)(H,105,129)(H,106,136)(H,107,119)(H,108,124)(H,109,127)(H,110,128)(H,111,130)(H,112,132)(H,113,131)(H,114,137)(H,115,138)/t52-,55-,56-,57-,58-,59-,60-,61-,66-,67-,94-/m0/s1 |
| InChIKey | ZTNPFPGCXCKWDW-FAILBIPCSA-N |
| XLogP | 14.11 |
| TPSA | 779.71 Ų |
| H-Bond Donors | 25 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 54 |
| Heavy Atoms | 141 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1991.41 |
| LogP ≤ 5 | 14.11 |
| H-Bond Donors ≤ 5 | 25 |
| 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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