C89H157N21O21 — CID 16724594
2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetic acid (PubChem CID 16724594) has the molecular formula C89H157N21O21 and a molecular weight of 1857.36 g/mol. Its IUPAC name is 2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetic acid.
| Compound Name | 2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetic acid |
|---|---|
| PubChem CID | 16724594 |
| Molecular Formula | C89H157N21O21 |
| Molecular Weight | 1857.36 g/mol |
| Exact Mass | 1856.19 |
| IUPAC Name | 2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[2-[2-[2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetyl]amino]hexanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]acetic acid |
| SMILES | CC(C)C[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCCOCCOCC(=O)O)C(C)C |
| InChI | InChI=1S/C89H157N21O21/c1-61(2)55-72(107-79(115)65(97)29-11-18-36-90)88(124)110-78(62(3)4)89(125)109-74(57-64-27-9-6-10-28-64)87(123)108-73(56-63-25-7-5-8-26-63)86(122)106-71(35-17-24-42-96)85(121)105-68(32-14-21-39-93)82(118)100-44-47-127-50-53-130-59-76(112)101-69(33-15-22-40-94)83(119)103-66(30-12-19-37-91)80(116)98-43-46-126-49-52-129-58-75(111)102-70(34-16-23-41-95)84(120)104-67(31-13-20-38-92)81(117)99-45-48-128-51-54-131-60-77(113)114/h5-10,25-28,61-62,65-74,78H,11-24,29-60,90-97H2,1-4H3,(H,98,116)(H,99,117)(H,100,118)(H,101,112)(H,102,111)(H,103,119)(H,104,120)(H,105,121)(H,106,122)(H,107,115)(H,108,123)(H,109,125)(H,110,124)(H,113,114)/t65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,78-/m0/s1 |
| InChIKey | VEYIWRNFQXNYEJ-YJKYAUIZSA-N |
| XLogP | -3.21 |
| TPSA | 679.14 Ų |
| H-Bond Donors | 22 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 80 |
| Heavy Atoms | 131 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1857.36 |
| LogP ≤ 5 | -3.21 |
| H-Bond Donors ≤ 5 | 22 |
| H-Bond Acceptors ≤ 10 | 28 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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