C119H201N31O35 — CID 46227784
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid (PubChem CID 46227784) has the molecular formula C119H201N31O35 and a molecular weight of 2626.10 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 46227784 |
| Molecular Formula | C119H201N31O35 |
| Molecular Weight | 2626.10 g/mol |
| Exact Mass | 2624.49 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-2-[[(2S)-4-carboxy-2-[[(2S)-3-carboxy-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-pyrrolidine-2-carbonyl]amino]butanoyl]amino]pentanoyl]amino]propanoyl]amino]butanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-4-carboxybutanoyl]amino]-2-methylpropanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-5-oxopentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoic acid |
| SMILES | [H]/N=C(\N)NCCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H]1CCCN1)C(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)NC(C)(C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)O |
| InChI | InChI=1S/C119H201N31O35/c1-61(2)53-80(106(173)133-70(31-19-23-47-120)99(166)135-74(37-42-88(124)151)103(170)131-71(32-20-24-48-121)101(168)142-81(54-62(3)4)107(174)140-79(116(183)184)34-22-26-50-123)141-96(163)67(13)130-98(165)75(38-43-90(153)154)137-110(177)84(57-65(9)10)148-117(185)119(14,15)150-114(181)78(41-46-93(159)160)139-112(179)86(59-89(125)152)145-108(175)82(55-63(5)6)143-102(169)72(33-21-25-49-122)132-104(171)76(39-44-91(155)156)136-100(167)73(36-28-52-129-118(126)127)134-111(178)85(58-68-29-17-16-18-30-68)144-105(172)77(40-45-92(157)158)138-113(180)87(60-94(161)162)146-109(176)83(56-64(7)8)147-115(182)95(66(11)12)149-97(164)69-35-27-51-128-69/h16-18,29-30,61-67,69-87,95,128H,19-28,31-60,120-123H2,1-15H3,(H2,124,151)(H2,125,152)(H,130,165)(H,131,170)(H,132,171)(H,133,173)(H,134,178)(H,135,166)(H,136,167)(H,137,177)(H,138,180)(H,139,179)(H,140,174)(H,141,163)(H,142,168)(H,143,169)(H,144,172)(H,145,175)(H,146,176)(H,147,182)(H,148,185)(H,149,164)(H,150,181)(H,153,154)(H,155,156)(H,157,158)(H,159,160)(H,161,162)(H,183,184)(H4,126,127,129)/t67-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,95-/m0/s1 |
| InChIKey | YJEJTTOQRYGUGH-DSBVVVKQSA-N |
| XLogP | -6.58 |
| TPSA | 1099.09 Ų |
| H-Bond Donors | 37 |
| H-Bond Acceptors | 35 |
| Rotatable Bonds | 95 |
| Heavy Atoms | 185 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2626.10 |
| LogP ≤ 5 | -6.58 |
| H-Bond Donors ≤ 5 | 37 |
| H-Bond Acceptors ≤ 10 | 35 |
| 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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