C96H142N26O22 — CID 175647805
(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175647805) has the molecular formula C96H142N26O22 and a molecular weight of 2012.35 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid |
|---|---|
| PubChem CID | 175647805 |
| Molecular Formula | C96H142N26O22 |
| Molecular Weight | 2012.35 g/mol |
| Exact Mass | 2011.08 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3S)-2-[[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[[(2S)-1-[(2S)-2-[[[(2S)-1-[(2S)-2-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]propanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-4-methylpentanoyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-5-carbamimidamido-1-hydroxypentylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1,3-dihydroxypropylidene]amino]acetyl]pyrrolidin-2-yl]-hydroxymethylidene]amino]-1-hydroxy-3-methylpentylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-3-methylbutylidene]amino]-1,3-dihydroxypropylidene]amino]-1-hydroxy-3-(1H-indol-3-yl)propylidene]amino]-1-hydroxyethylidene]amino]-1-hydroxy-4-methylpentylidene]amino]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](/N=C(\O)[C@H](CC(C)C)/N=C(\O)C/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CO)/N=C(\O)[C@@H](/N=C(\O)C/N=C(\O)[C@@H](/N=C(\O)[C@@H]1CCCN1C(=O)C/N=C(\O)[C@H](CO)/N=C(\O)[C@H](Cc1c[nH]c2ccccc12)/N=C(\O)[C@H](CCCN/C(N)=N/[H])/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](CC(C)C)/N=C(\O)[C@@H]1CCCN1C(=O)[C@H](C)/N=C(\O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(C)C)C(=O)O |
| InChI | InChI=1S/C96H142N26O22/c1-10-53(8)79(90(139)107-46-76(127)118-78(52(6)7)91(140)117-71(49-124)86(135)113-67(41-56-43-104-62-22-13-11-20-59(56)62)81(130)106-45-75(126)110-66(38-50(2)3)84(133)112-65(94(143)144)25-16-34-103-96(100)101)119-89(138)72-26-17-35-120(72)77(128)47-108-82(131)70(48-123)116-85(134)68(42-57-44-105-63-23-14-12-21-60(57)63)114-83(132)64(24-15-33-102-95(98)99)111-87(136)74-28-19-37-122(74)93(142)69(39-51(4)5)115-88(137)73-27-18-36-121(73)92(141)54(9)109-80(129)61(97)40-55-29-31-58(125)32-30-55/h11-14,20-23,29-32,43-44,50-54,61,64-74,78-79,104-105,123-125H,10,15-19,24-28,33-42,45-49,97H2,1-9H3,(H,106,130)(H,107,139)(H,108,131)(H,109,129)(H,110,126)(H,111,136)(H,112,133)(H,113,135)(H,114,132)(H,115,137)(H,116,134)(H,117,140)(H,118,127)(H,119,138)(H,143,144)(H4,98,99,102)(H4,100,101,103)/t53-,54-,61-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-,79-/m0/s1 |
| InChIKey | WMSPWLIEKXALQP-WSSJNERPSA-N |
| XLogP | 7.54 |
| TPSA | 796.58 Ų |
| H-Bond Donors | 27 |
| H-Bond Acceptors | 24 |
| Rotatable Bonds | 55 |
| Heavy Atoms | 144 |
| Complexity | — |
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2012.35 |
| LogP ≤ 5 | 7.54 |
| H-Bond Donors ≤ 5 | 27 |
| H-Bond Acceptors ≤ 10 | 24 |
| 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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