C109H162N28O31 — CID 175983097
(2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 175983097) has the molecular formula C109H162N28O31 and a molecular weight of 2360.66 g/mol. Its IUPAC name is (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid.
| Compound Name | (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid |
|---|---|
| PubChem CID | 175983097 |
| Molecular Formula | C109H162N28O31 |
| Molecular Weight | 2360.66 g/mol |
| Exact Mass | 2359.20 |
| IUPAC Name | (2S)-1-[(2S)-6-amino-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-4-oxobutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]pyrrolidine-2-carboxylic acid |
| SMILES | CC(C)[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)C(C)C)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O)[C@@H](C)O)C(C)C |
| InChI | InChI=1S/C109H162N28O31/c1-54(2)86(103(161)123-70(36-38-84(145)146)96(154)134-88(56(5)6)105(163)130-75(46-63-51-116-53-119-63)100(158)128-76(47-80(114)140)97(155)120-58(9)91(149)121-69(28-17-20-40-111)95(153)136-90(59(10)138)107(165)124-71(29-18-21-41-112)108(166)137-42-22-30-79(137)109(167)168)132-82(142)52-118-93(151)78(49-85(147)148)131-106(164)89(57(7)8)135-102(160)73(44-61-31-33-64(139)34-32-61)126-99(157)74(45-62-50-117-67-26-15-14-25-65(62)67)127-101(159)77(48-81(115)141)129-98(156)72(43-60-23-12-11-13-24-60)125-94(152)68(27-16-19-39-110)122-104(162)87(55(3)4)133-92(150)66(113)35-37-83(143)144/h11-15,23-26,31-34,50-51,53-59,66,68-79,86-90,117,138-139H,16-22,27-30,35-49,52,110-113H2,1-10H3,(H2,114,140)(H2,115,141)(H,116,119)(H,118,151)(H,120,155)(H,121,149)(H,122,162)(H,123,161)(H,124,165)(H,125,152)(H,126,157)(H,127,159)(H,128,158)(H,129,156)(H,130,163)(H,131,164)(H,132,142)(H,133,150)(H,134,154)(H,135,160)(H,136,153)(H,143,144)(H,145,146)(H,147,148)(H,167,168)/t58-,59+,66-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-,89-,90-/m0/s1 |
| InChIKey | PELSBYCDBUJUTM-MHZAFBHUSA-N |
| XLogP | -7.01 |
| TPSA | 968.50 Ų |
| H-Bond Donors | 32 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 75 |
| Heavy Atoms | 168 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2360.66 |
| LogP ≤ 5 | -7.01 |
| H-Bond Donors ≤ 5 | 32 |
| H-Bond Acceptors ≤ 10 | 32 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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