General Information of the Compound
| Compound ID |
CP0421426
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| Compound Name |
(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[[(2S)-6-amino-2-[[2-[4-[3-[(2R)-3-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-phenylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-3-oxopropyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]butanoylamino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanoyl]amino]acetyl]amino]hexanamide
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| Formula |
C120H205N43O31S
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| Molecular Weight |
2778.297
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccccc1)C(=O)NCC(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CSC1CC(=O)N(CCCC(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C120H205N43O31S/c1-69(147-91(168)61-146-117(193)100(71(3)165)162-115(191)85(56-73-31-8-5-9-32-73)155-93(170)60-139-90(167)58-140-105(181)74(129)55-72-29-6-4-7-30-72)103(179)156-83(41-26-52-136-119(132)133)111(187)158-81(39-16-24-50-127)113(189)160-86(67-164)116(192)148-70(2)104(180)157-84(42-27-53-137-120(134)135)112(188)159-82(40-17-25-51-128)114(190)161-87(102(131)178)68-195-88-57-99(176)163(118(88)194)54-28-43-89(166)138-59-92(169)150-76(34-11-19-45-122)106(182)142-63-95(172)152-78(36-13-21-47-124)108(184)144-65-97(174)154-80(38-15-23-49-126)110(186)145-66-98(175)153-79(37-14-22-48-125)109(185)143-64-96(173)151-77(35-12-20-46-123)107(183)141-62-94(171)149-75(101(130)177)33-10-18-44-121/h4-9,29-32,69-71,74-88,100,164-165H,10-28,33-68,121-129H2,1-3H3,(H2,130,177)(H2,131,178)(H,138,166)(H,139,167)(H,140,181)(H,141,183)(H,142,182)(H,143,185)(H,144,184)(H,145,186)(H,146,193)(H,147,168)(H,148,192)(H,149,171)(H,150,169)(H,151,173)(H,152,172)(H,153,175)(H,154,174)(H,155,170)(H,156,179)(H,157,180)(H,158,187)(H,159,188)(H,160,189)(H,161,190)(H,162,191)(H4,132,133,136)(H4,134,135,137)/t69-,70-,71+,74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88?,100-/m0/s1
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| InChIKey |
HFTOWZNMKUCBSM-ANMODGGMSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound