General Information of the Compound
| Compound ID |
CP0487405
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-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]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanoyl]amino]propanoyl]amino]hexanamide
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| Formula |
C126H217N43O31S
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| Molecular Weight |
2862.459
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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)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C126H217N43O31S/c1-69(103(179)157-82(40-17-25-51-128)112(188)150-72(4)106(182)159-84(42-19-27-53-130)114(190)152-74(6)108(184)161-86(44-21-29-55-132)116(192)153-75(7)109(185)160-85(43-20-28-54-131)115(191)151-73(5)107(183)158-83(41-18-26-52-129)113(189)149-71(3)105(181)156-81(101(136)177)39-16-24-50-127)147-95(172)49-34-60-169-99(176)63-94(124(169)200)201-68-93(102(137)178)167-120(196)88(46-23-31-57-134)165-118(194)90(48-33-59-143-126(140)141)163-110(186)76(8)154-122(198)92(67-170)166-119(195)87(45-22-30-56-133)164-117(193)89(47-32-58-142-125(138)139)162-104(180)70(2)148-97(174)66-146-123(199)100(77(9)171)168-121(197)91(62-79-37-14-11-15-38-79)155-98(175)65-144-96(173)64-145-111(187)80(135)61-78-35-12-10-13-36-78/h10-15,35-38,69-77,80-94,100,170-171H,16-34,39-68,127-135H2,1-9H3,(H2,136,177)(H2,137,178)(H,144,173)(H,145,187)(H,146,199)(H,147,172)(H,148,174)(H,149,189)(H,150,188)(H,151,191)(H,152,190)(H,153,192)(H,154,198)(H,155,175)(H,156,181)(H,157,179)(H,158,183)(H,159,182)(H,160,185)(H,161,184)(H,162,180)(H,163,186)(H,164,193)(H,165,194)(H,166,195)(H,167,196)(H,168,197)(H4,138,139,142)(H4,140,141,143)/t69-,70-,71-,72-,73-,74-,75-,76-,77+,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-,90-,91-,92-,93-,94?,100-/m0/s1
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| InChIKey |
IWLWPDKTPQNOLB-WGEVGIIOSA-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