C116H179N35O30 — CID 175770804
(2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid (PubChem CID 175770804) has the molecular formula C116H179N35O30 and a molecular weight of 2543.92 g/mol. Its IUPAC name is (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid.
| Compound Name | (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid |
|---|---|
| PubChem CID | 175770804 |
| Molecular Formula | C116H179N35O30 |
| Molecular Weight | 2543.92 g/mol |
| Exact Mass | 2542.36 |
| IUPAC Name | (2S,3S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-3-(1H-imidazol-4-yl)-2-[[(2S)-pyrrolidine-2-carbonyl]amino]propanoyl]amino]pentanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]pentanoyl]amino]hexanoyl]amino]-3-carboxypropanoyl]amino]acetyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoyl]amino]-3-carboxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)CNC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](Cc1c[nH]cn1)NC(=O)[C@@H]1CCCN1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@H](C(=O)O)[C@@H](C)CC)[C@@H](C)O)[C@@H](C)CC)C(C)C |
| InChI | InChI=1S/C116H179N35O30/c1-10-62(7)92(111(178)147-86(54-90(160)161)107(174)142-81(48-65-23-13-12-14-24-65)109(176)151-94(64(9)152)112(179)146-79(47-60(3)4)103(170)136-74(25-15-17-41-117)98(165)139-78(39-40-88(156)157)102(169)150-93(113(180)181)63(8)11-2)149-110(177)91(61(5)6)148-108(175)82(50-67-33-37-71(154)38-34-67)141-104(171)80(49-66-31-35-70(153)36-32-66)140-97(164)73(28-20-44-128-114(119)120)134-87(155)57-131-95(162)85(53-89(158)159)145-100(167)75(26-16-18-42-118)135-99(166)76(29-21-45-129-115(121)122)137-106(173)84(52-69-56-126-59-133-69)144-101(168)77(30-22-46-130-116(123)124)138-105(172)83(51-68-55-125-58-132-68)143-96(163)72-27-19-43-127-72/h12-14,23-24,31-38,55-56,58-64,72-86,91-94,127,152-154H,10-11,15-22,25-30,39-54,57,117-118H2,1-9H3,(H,125,132)(H,126,133)(H,131,162)(H,134,155)(H,135,166)(H,136,170)(H,137,173)(H,138,172)(H,139,165)(H,140,164)(H,141,171)(H,142,174)(H,143,163)(H,144,168)(H,145,167)(H,146,179)(H,147,178)(H,148,175)(H,149,177)(H,150,169)(H,151,176)(H,156,157)(H,158,159)(H,160,161)(H,180,181)(H4,119,120,128)(H4,121,122,129)(H4,123,124,130)/t62-,63-,64+,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,91-,92-,93-,94-/m0/s1 |
| InChIKey | SATPAQSQGZGIGJ-GXFGDYNWSA-N |
| XLogP | -7.23 |
| TPSA | 1069.92 Ų |
| H-Bond Donors | 40 |
| H-Bond Acceptors | 34 |
| Rotatable Bonds | 84 |
| Heavy Atoms | 181 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2543.92 |
| LogP ≤ 5 | -7.23 |
| H-Bond Donors ≤ 5 | 40 |
| H-Bond Acceptors ≤ 10 | 34 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
|---|