C116H190N36O35S — CID 71455016
(2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid (PubChem CID 71455016) has the molecular formula C116H190N36O35S and a molecular weight of 2681.08 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid.
| Compound Name | (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid |
|---|---|
| PubChem CID | 71455016 |
| Molecular Formula | C116H190N36O35S |
| Molecular Weight | 2681.08 g/mol |
| Exact Mass | 2679.39 |
| IUPAC Name | (2S)-6-amino-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-carboxybutanoyl]amino]-4-methylpentanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]hexanoic acid |
| SMILES | [H]/N=C(/N)NCCC[C@H](NC(=O)[C@H](CCCN/C(N)=N/[H])NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CS)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](N)CCC(=O)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)NCC(=O)N[C@@H](CC(=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](Cc1ccccc1)C(=O)N[C@@H](CCCN/C(N)=N/[H])C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)C(=O)O |
| InChI | InChI=1S/C116H190N36O35S/c1-57(2)48-75(144-94(167)65(119)33-40-87(158)159)104(177)140-73(37-42-89(162)163)103(176)151-91(60(7)8)111(184)141-72(36-41-88(160)161)102(175)150-82(56-188)110(183)133-61(9)93(166)152-92(62(10)153)112(185)142-71(35-39-84(121)155)101(174)146-76(49-58(3)4)105(178)137-67(30-21-45-129-114(123)124)96(169)135-69(32-23-47-131-116(127)128)99(172)147-78(51-63-24-13-11-14-25-63)95(168)132-55-86(157)134-81(54-90(164)165)109(182)136-66(28-17-19-43-117)98(171)145-77(50-59(5)6)106(179)149-80(53-85(122)156)108(181)148-79(52-64-26-15-12-16-27-64)107(180)138-68(31-22-46-130-115(125)126)97(170)139-70(34-38-83(120)154)100(173)143-74(113(186)187)29-18-20-44-118/h11-16,24-27,57-62,65-82,91-92,153,188H,17-23,28-56,117-119H2,1-10H3,(H2,120,154)(H2,121,155)(H2,122,156)(H,132,168)(H,133,183)(H,134,157)(H,135,169)(H,136,182)(H,137,178)(H,138,180)(H,139,170)(H,140,177)(H,141,184)(H,142,185)(H,143,173)(H,144,167)(H,145,171)(H,146,174)(H,147,172)(H,148,181)(H,149,179)(H,150,175)(H,151,176)(H,152,166)(H,158,159)(H,160,161)(H,162,163)(H,164,165)(H,186,187)(H4,123,124,129)(H4,125,126,130)(H4,127,128,131)/t61-,62+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,91-,92-/m0/s1 |
| InChIKey | DVMYYQQJKASOSY-NQUYAERGSA-N |
| XLogP | -11.66 |
| TPSA | 1210.86 Ų |
| H-Bond Donors | 43 |
| H-Bond Acceptors | 37 |
| Rotatable Bonds | 95 |
| Heavy Atoms | 188 |
| Complexity | — |
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2681.08 |
| LogP ≤ 5 | -11.66 |
| H-Bond Donors ≤ 5 | 43 |
| H-Bond Acceptors ≤ 10 | 37 |
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'} |
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