C107H150N32O34 — CID 175740041
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid (PubChem CID 175740041) has the molecular formula C107H150N32O34 and a molecular weight of 2428.57 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 175740041 |
| Molecular Formula | C107H150N32O34 |
| Molecular Weight | 2428.57 g/mol |
| Exact Mass | 2427.10 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-2-[[2-[[2-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoic acid |
| SMILES | NCCCC[C@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H](N)CO)C(=O)O |
| InChI | InChI=1S/C107H150N32O34/c108-33-11-9-21-65(126-94(159)68(27-31-89(152)153)127-98(163)71(37-57-15-3-1-4-16-57)132-96(161)66(25-29-81(111)144)129-103(168)79-23-13-35-138(79)105(170)74(40-60-43-113-55-122-60)135-91(156)63(110)51-140)92(157)120-47-85(148)116-45-83(146)118-49-87(150)124-76(52-141)93(158)121-48-86(149)117-46-84(147)119-50-88(151)125-77(53-142)101(166)134-73(39-59-42-115-64-20-8-7-19-62(59)64)100(165)137-78(54-143)102(167)136-75(41-61-44-114-56-123-61)106(171)139-36-14-24-80(139)104(169)130-67(26-30-82(112)145)97(162)133-72(38-58-17-5-2-6-18-58)99(164)128-69(28-32-90(154)155)95(160)131-70(107(172)173)22-10-12-34-109/h1-8,15-20,42-44,55-56,63,65-80,115,140-143H,9-14,21-41,45-54,108-110H2,(H2,111,144)(H2,112,145)(H,113,122)(H,114,123)(H,116,148)(H,117,149)(H,118,146)(H,119,147)(H,120,157)(H,121,158)(H,124,150)(H,125,151)(H,126,159)(H,127,163)(H,128,164)(H,129,168)(H,130,169)(H,131,160)(H,132,161)(H,133,162)(H,134,166)(H,135,156)(H,136,167)(H,137,165)(H,152,153)(H,154,155)(H,172,173)/t63-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-/m0/s1 |
| InChIKey | YVWFEKLWTBQALY-MVIMXRRGSA-N |
| XLogP | -14.51 |
| TPSA | 1052.83 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 36 |
| Rotatable Bonds | 77 |
| Heavy Atoms | 173 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2428.57 |
| LogP ≤ 5 | -14.51 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 36 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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