C106H164N26O34 — CID 175820501
(2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid (PubChem CID 175820501) has the molecular formula C106H164N26O34 and a molecular weight of 2346.63 g/mol. Its IUPAC name is (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 175820501 |
| Molecular Formula | C106H164N26O34 |
| Molecular Weight | 2346.63 g/mol |
| Exact Mass | 2345.19 |
| IUPAC Name | (2S)-6-amino-2-[[2-[[(2S)-5-amino-2-[[(2S)-2-[[2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-carboxy-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-4-carboxy-2-[[2-[[(2S)-3-(4-hydroxyphenyl)-2-(methylamino)propanoyl]amino]-2-methylpropanoyl]amino]butanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]pentanoyl]amino]-2-methylpropanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-2-methylpropanoyl]amino]hexanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(=O)O)NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc(O)cc1)NC)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)C(=O)NC(C)(C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCN)C(=O)O |
| InChI | InChI=1S/C106H164N26O34/c1-17-53(5)80(96(159)114-55(7)83(146)118-68(43-52(3)4)86(149)120-71(47-78(142)143)88(151)117-63(28-24-42-112-103(109)110)93(156)130-104(10,11)100(164)115-56(8)84(147)116-65(37-39-75(108)138)94(157)131-106(14,15)102(166)126-66(99(162)163)27-22-23-41-107)129-92(155)74(51-134)123-87(150)69(46-60-31-35-62(137)36-32-60)119-89(152)72(48-79(144)145)121-91(154)73(50-133)124-97(160)81(54(6)18-2)128-90(153)70(45-58-25-20-19-21-26-58)122-98(161)82(57(9)135)127-76(139)49-113-85(148)64(38-40-77(140)141)125-101(165)105(12,13)132-95(158)67(111-16)44-59-29-33-61(136)34-30-59/h19-21,25-26,29-36,52-57,63-74,80-82,111,133-137H,17-18,22-24,27-28,37-51,107H2,1-16H3,(H2,108,138)(H,113,148)(H,114,159)(H,115,164)(H,116,147)(H,117,151)(H,118,146)(H,119,152)(H,120,149)(H,121,154)(H,122,161)(H,123,150)(H,124,160)(H,125,165)(H,126,166)(H,127,139)(H,128,153)(H,129,155)(H,130,156)(H,131,157)(H,132,158)(H,140,141)(H,142,143)(H,144,145)(H,162,163)(H4,109,110,112)/t53-,54-,55-,56-,57+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,80-,81-,82-/m0/s1 |
| InChIKey | AEHJYNOWSPWEDW-GEWOIUBQSA-N |
| XLogP | -8.63 |
| TPSA | 975.39 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2346.63 |
| LogP ≤ 5 | -8.63 |
| H-Bond Donors ≤ 5 | 35 |
| 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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