C130H209N29O28 — CID 175928646
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid (PubChem CID 175928646) has the molecular formula C130H209N29O28 and a molecular weight of 2626.28 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid.
| Compound Name | (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid |
|---|---|
| PubChem CID | 175928646 |
| Molecular Formula | C130H209N29O28 |
| Molecular Weight | 2626.28 g/mol |
| Exact Mass | 2624.58 |
| IUPAC Name | (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[2-[[(2S,3S)-2-[[(2S,3S)-2-[[(2S,3R)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylpentanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)[C@@H](C)CC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@H](C(=O)O)[C@@H](C)CC |
| InChI | InChI=1S/C130H209N29O28/c1-25-72(17)102(156-127(184)106(76(21)29-5)157-128(185)108(79(24)162)159-122(179)101(132)78(23)161)123(180)138-64-99(163)153-103(73(18)26-2)124(181)149-90(54-69(11)12)113(170)147-96(60-83-63-135-66-139-83)117(174)143-92(56-71(15)16)119(176)154-104(74(19)27-3)125(182)150-89(53-68(9)10)112(169)146-95(59-82-62-137-85-47-38-37-46-84(82)85)120(177)155-105(75(20)28-4)126(183)151-91(55-70(13)14)114(171)148-97(61-100(164)165)118(175)141-87(49-41-51-136-130(133)134)109(166)142-88(52-67(7)8)111(168)144-94(58-81-44-35-32-36-45-81)116(173)145-93(57-80-42-33-31-34-43-80)115(172)140-86(48-39-40-50-131)110(167)152-98(65-160)121(178)158-107(129(186)187)77(22)30-6/h31-38,42-47,62-63,66-79,86-98,101-108,137,160-162H,25-30,39-41,48-61,64-65,131-132H2,1-24H3,(H,135,139)(H,138,180)(H,140,172)(H,141,175)(H,142,166)(H,143,174)(H,144,168)(H,145,173)(H,146,169)(H,147,170)(H,148,171)(H,149,181)(H,150,182)(H,151,183)(H,152,167)(H,153,163)(H,154,176)(H,155,177)(H,156,184)(H,157,185)(H,158,178)(H,159,179)(H,164,165)(H,186,187)(H4,133,134,136)/t72-,73-,74-,75-,76-,77-,78+,79+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,101-,102-,103-,104-,105-,106-,107-,108-/m0/s1 |
| InChIKey | ZNYAEXIZWRHTOZ-KEOKRVSLSA-N |
| XLogP | 0.51 |
| TPSA | 904.80 Ų |
| H-Bond Donors | 33 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 86 |
| Heavy Atoms | 187 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2626.28 |
| LogP ≤ 5 | 0.51 |
| H-Bond Donors ≤ 5 | 33 |
| H-Bond Acceptors ≤ 10 | 30 |
| 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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