C98H149N29O34 — CID 175979254
(2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid (PubChem CID 175979254) has the molecular formula C98H149N29O34 and a molecular weight of 2277.44 g/mol. Its IUPAC name is (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid.
| Compound Name | (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid |
|---|---|
| PubChem CID | 175979254 |
| Molecular Formula | C98H149N29O34 |
| Molecular Weight | 2277.44 g/mol |
| Exact Mass | 2276.08 |
| IUPAC Name | (2S)-5-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-5-amino-5-oxo-2-[[(2S)-3-phenyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]amino]-3-methylpentanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]-5-oxopentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)CNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CC(=O)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCC(N)=O)C(=O)O)C(C)C)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC |
| InChI | InChI=1S/C98H149N29O34/c1-9-46(4)75(124-88(152)63(42-72(138)139)120-82(146)54(25-17-35-107-97(102)103)112-69(133)44-109-80(144)59(38-51-20-12-10-13-21-51)118-85(149)57(29-32-67(100)131)113-84(148)56(28-31-66(99)130)114-87(151)60(39-52-22-14-11-15-23-52)119-81(145)53-24-16-34-106-53)92(156)111-47(5)78(142)117-62(41-71(136)137)89(153)125-77(50(8)129)94(158)126-76(49(7)128)93(157)121-61(40-70(134)135)86(150)110-48(6)79(143)123-74(45(2)3)91(155)115-55(26-18-36-108-98(104)105)83(147)122-64(43-73(140)141)95(159)127-37-19-27-65(127)90(154)116-58(96(160)161)30-33-68(101)132/h10-15,20-23,45-50,53-65,74-77,106,128-129H,9,16-19,24-44H2,1-8H3,(H2,99,130)(H2,100,131)(H2,101,132)(H,109,144)(H,110,150)(H,111,156)(H,112,133)(H,113,148)(H,114,151)(H,115,155)(H,116,154)(H,117,142)(H,118,149)(H,119,145)(H,120,146)(H,121,157)(H,122,147)(H,123,143)(H,124,152)(H,125,153)(H,126,158)(H,134,135)(H,136,137)(H,138,139)(H,140,141)(H,160,161)(H4,102,103,107)(H4,104,105,108)/t46-,47-,48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,74-,75-,76-,77-/m0/s1 |
| InChIKey | ZTJOBIFIMNLKKH-VCKWZGJJSA-N |
| XLogP | -12.62 |
| TPSA | 1036.17 Ų |
| H-Bond Donors | 35 |
| H-Bond Acceptors | 32 |
| Rotatable Bonds | 72 |
| Heavy Atoms | 161 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2277.44 |
| LogP ≤ 5 | -12.62 |
| H-Bond Donors ≤ 5 | 35 |
| H-Bond Acceptors ≤ 10 | 32 |
| 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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