C93H156N34O27 — CID 175647745
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid (PubChem CID 175647745) has the molecular formula C93H156N34O27 and a molecular weight of 2182.48 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid |
|---|---|
| PubChem CID | 175647745 |
| Molecular Formula | C93H156N34O27 |
| Molecular Weight | 2182.48 g/mol |
| Exact Mass | 2181.19 |
| IUPAC Name | (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1,4-dihydroxy-4-iminobutylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1-hydroxyethylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-1-hydroxyhexylidene]amino]-1,3-dihydroxybutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-phenylpropylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxypropylidene]amino]-1-hydroxyhexylidene]amino]-5-hydroxy-5-iminopentanoic acid |
| SMILES | [H]/N=C(\O)CC[C@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](CCCCN)/N=C(\O)[C@H](C)/N=C(\O)C/N=C(\O)[C@H](CO)/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@H](C/C(O)=N/[H])/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@H](Cc1ccccc1)/N=C(\O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)O |
| InChI | InChI=1S/C93H156N34O27/c1-48(2)72(126-71(136)44-109-77(140)64(41-68(99)133)124-83(146)60(30-20-38-108-93(104)105)120-85(148)62(122-76(139)54(97)45-128)39-52-21-8-6-9-22-52)88(151)111-43-70(135)114-65(46-129)78(141)110-42-69(134)112-49(3)74(137)115-55(25-12-15-33-94)80(143)117-57(27-14-17-35-96)84(147)127-73(51(5)131)89(152)125-66(47-130)87(150)123-63(40-53-23-10-7-11-24-53)86(149)119-59(29-19-37-107-92(102)103)81(144)118-58(28-18-36-106-91(100)101)79(142)113-50(4)75(138)116-56(26-13-16-34-95)82(145)121-61(90(153)154)31-32-67(98)132/h6-11,21-24,48-51,54-66,72-73,128-131H,12-20,25-47,94-97H2,1-5H3,(H2,98,132)(H2,99,133)(H,109,140)(H,110,141)(H,111,151)(H,112,134)(H,113,142)(H,114,135)(H,115,137)(H,116,138)(H,117,143)(H,118,144)(H,119,149)(H,120,148)(H,121,145)(H,122,139)(H,123,150)(H,124,146)(H,125,152)(H,126,136)(H,127,147)(H,153,154)(H4,100,101,106)(H4,102,103,107)(H4,104,105,108)/t49-,50-,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-/m0/s1 |
| InChIKey | XBNIXBCJICZFRR-GYDKITGDSA-N |
| XLogP | 2.43 |
| TPSA | 1115.37 Ų |
| H-Bond Donors | 41 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 154 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2182.48 |
| LogP ≤ 5 | 2.43 |
| H-Bond Donors ≤ 5 | 41 |
| H-Bond Acceptors ≤ 10 | 33 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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