C113H208N46O30 — CID 71473078
(2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid (PubChem CID 71473078) has the molecular formula C113H208N46O30 and a molecular weight of 2691.20 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid.
| Compound Name | (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid |
|---|---|
| PubChem CID | 71473078 |
| Molecular Formula | C113H208N46O30 |
| Molecular Weight | 2691.20 g/mol |
| Exact Mass | 2689.62 |
| IUPAC Name | (2S,3S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-oxobutanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@@H](N)CCCN/C(N)=N/[H])C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)O |
| InChI | InChI=1S/C113H208N46O30/c1-12-56(3)82(104(185)157-83(107(188)189)57(4)13-2)156-101(182)75(41-43-81(164)165)146-88(169)61(8)138-85(166)58(5)140-93(174)74(40-42-80(162)163)145-87(168)60(7)139-86(167)59(6)143-105(186)84(64(11)160)158-90(171)63(10)141-92(173)70(34-23-49-133-109(122)123)144-89(170)62(9)142-102(183)77(55-79(119)161)155-100(181)68(32-16-20-46-116)150-98(179)72(36-25-51-135-111(126)127)151-94(175)66(30-14-18-44-114)148-97(178)73(37-26-52-136-112(128)129)152-95(176)69(33-17-21-47-117)153-103(184)78-39-28-54-159(78)106(187)76(38-27-53-137-113(130)131)154-99(180)67(31-15-19-45-115)149-96(177)71(35-24-50-134-110(124)125)147-91(172)65(118)29-22-48-132-108(120)121/h56-78,82-84,160H,12-55,114-118H2,1-11H3,(H2,119,161)(H,138,166)(H,139,167)(H,140,174)(H,141,173)(H,142,183)(H,143,186)(H,144,170)(H,145,168)(H,146,169)(H,147,172)(H,148,178)(H,149,177)(H,150,179)(H,151,175)(H,152,176)(H,153,184)(H,154,180)(H,155,181)(H,156,182)(H,157,185)(H,158,171)(H,162,163)(H,164,165)(H,188,189)(H4,120,121,132)(H4,122,123,133)(H4,124,125,134)(H4,126,127,135)(H4,128,129,136)(H4,130,131,137)/t56-,57-,58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,82-,83-,84-/m0/s1 |
| InChIKey | DGTSHLSLEKTEFU-MSCSYZBPSA-N |
| XLogP | -15.14 |
| TPSA | 1308.13 Ų |
| H-Bond Donors | 49 |
| H-Bond Acceptors | 38 |
| Rotatable Bonds | 97 |
| Heavy Atoms | 189 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2691.20 |
| LogP ≤ 5 | -15.14 |
| H-Bond Donors ≤ 5 | 49 |
| H-Bond Acceptors ≤ 10 | 38 |
| 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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