C104H169N27O33S2 — CID 175900015
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 175900015) has the molecular formula C104H169N27O33S2 and a molecular weight of 2389.79 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid.
| Compound Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid |
|---|---|
| PubChem CID | 175900015 |
| Molecular Formula | C104H169N27O33S2 |
| Molecular Weight | 2389.79 g/mol |
| Exact Mass | 2388.18 |
| IUPAC Name | (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S,3R)-2-[[2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-phenylpropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]hexanoyl]amino]-3-phenylpropanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylsulfanylbutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCCN)NC(=O)C(NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCSC)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCSC)C(=O)N[C@H](C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)O)C(C)C |
| InChI | InChI=1S/C104H169N27O33S2/c1-11-55(6)83(101(161)119-61(30-19-22-40-106)86(146)115-63(32-24-42-112-104(110)111)87(147)117-67(38-44-166-10)92(152)130-82(54(4)5)100(160)121-65(34-36-77(137)138)90(150)123-71(49-79(141)142)96(156)128-74(52-132)98(158)125-70(48-78(139)140)95(155)127-73(103(163)164)45-53(2)3)131-97(157)72(50-80(143)144)124-94(154)68(46-58-25-14-12-15-26-58)122-88(148)62(31-20-23-41-107)120-102(162)84(57(8)134)129-76(136)51-113-85(145)60(29-18-21-39-105)114-89(149)64(33-35-75(108)135)116-91(151)66(37-43-165-9)118-93(153)69(47-59-27-16-13-17-28-59)126-99(159)81(109)56(7)133/h12-17,25-28,53-57,60-74,81-84,132-134H,11,18-24,29-52,105-107,109H2,1-10H3,(H2,108,135)(H,113,145)(H,114,149)(H,115,146)(H,116,151)(H,117,147)(H,118,153)(H,119,161)(H,120,162)(H,121,160)(H,122,148)(H,123,150)(H,124,154)(H,125,158)(H,126,159)(H,127,155)(H,128,156)(H,129,136)(H,130,152)(H,131,157)(H,137,138)(H,139,140)(H,141,142)(H,143,144)(H,163,164)(H4,110,111,112)/t55-,56+,57+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,81-,82-,83-,84?/m0/s1 |
| InChIKey | ZNCWDPAMIYJQJO-UQEZCJBHSA-N |
| XLogP | -9.06 |
| TPSA | 1009.16 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 85 |
| Heavy Atoms | 166 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2389.79 |
| LogP ≤ 5 | -9.06 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 35 |
| 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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