C96H151N25O33S — CID 175764015
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoic acid (PubChem CID 175764015) has the molecular formula C96H151N25O33S and a molecular weight of 2215.47 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoic acid |
|---|---|
| PubChem CID | 175764015 |
| Molecular Formula | C96H151N25O33S |
| Molecular Weight | 2215.47 g/mol |
| Exact Mass | 2214.06 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-carboxypropanoyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]acetyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)CNC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CC(=O)O)[C@@H](C)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)O |
| InChI | InChI=1S/C96H151N25O33S/c1-15-46(8)74(90(148)106-48(10)79(137)110-63(38-72(134)135)86(144)108-58(95(153)154)18-16-29-101-96(99)100)116-70(131)41-104-88(146)66-19-17-30-121(66)94(152)64(35-53-22-26-55(127)27-23-53)114-82(140)57(28-31-155-14)107-91(149)76(50(12)124)120-92(150)75(49(11)123)117-69(130)40-102-68(129)39-103-81(139)65(42-122)115-85(143)60(33-44(4)5)113-89(147)73(45(6)7)118-93(151)77(51(13)125)119-87(145)62(37-67(98)128)109-78(136)47(9)105-83(141)61(34-52-20-24-54(126)25-21-52)112-84(142)59(32-43(2)3)111-80(138)56(97)36-71(132)133/h20-27,43-51,56-66,73-77,122-127H,15-19,28-42,97H2,1-14H3,(H2,98,128)(H,102,129)(H,103,139)(H,104,146)(H,105,141)(H,106,148)(H,107,149)(H,108,144)(H,109,136)(H,110,137)(H,111,138)(H,112,142)(H,113,147)(H,114,140)(H,115,143)(H,116,131)(H,117,130)(H,118,151)(H,119,145)(H,120,150)(H,132,133)(H,134,135)(H,153,154)(H4,99,100,101)/t46-,47-,48-,49+,50+,51+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-,76-,77-/m0/s1 |
| InChIKey | JRNVOKHZFISCRF-PBEAMAHKSA-N |
| XLogP | -10.80 |
| TPSA | 937.50 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 33 |
| Rotatable Bonds | 68 |
| Heavy Atoms | 155 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2215.47 |
| LogP ≤ 5 | -10.80 |
| H-Bond Donors ≤ 5 | 33 |
| 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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