C66H113N19O18 — CID 10171123
(2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 10171123) has the molecular formula C66H113N19O18 and a molecular weight of 1460.74 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 10171123 |
| Molecular Formula | C66H113N19O18 |
| Molecular Weight | 1460.74 g/mol |
| Exact Mass | 1459.85 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-1-[(2S)-1-[(2S)-1-[2-[[2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2,6-diaminohexanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-oxopentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]acetyl]amino]acetyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid |
| SMILES | CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](N)CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)NCC(=O)NCC(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O |
| InChI | InChI=1S/C66H113N19O18/c1-39(2)35-46(81-58(94)42(17-5-9-29-69)76-56(92)40(71)15-3-7-27-67)61(97)79-43(23-25-51(72)86)59(95)78-44(24-26-55(90)91)60(96)77-41(16-4-8-28-68)57(93)75-38-54(89)82-31-11-19-47(82)62(98)74-36-52(87)73-37-53(88)83-32-13-21-49(83)64(100)85-34-14-22-50(85)65(101)84-33-12-20-48(84)63(99)80-45(66(102)103)18-6-10-30-70/h39-50H,3-38,67-71H2,1-2H3,(H2,72,86)(H,73,87)(H,74,98)(H,75,93)(H,76,92)(H,77,96)(H,78,95)(H,79,97)(H,80,99)(H,81,94)(H,90,91)(H,102,103)/t40-,41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1 |
| InChIKey | PQSKBPDBBBPDRV-TZIGXLGFSA-N |
| XLogP | -5.69 |
| TPSA | 590.93 Ų |
| H-Bond Donors | 17 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 47 |
| Heavy Atoms | 103 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1460.74 |
| LogP ≤ 5 | -5.69 |
| H-Bond Donors ≤ 5 | 17 |
| H-Bond Acceptors ≤ 10 | 21 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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