General Information of the Compound
| Compound ID |
CP0469120
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| Compound Name |
(3S)-4-amino-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-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]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-3-carboxypropanoyl]amino]propanoyl]amino]-4-oxobutanoic acid
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| Formula |
C114H175N37O43S
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| Molecular Weight |
2783.937
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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](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(O)=O)C(N)=O)C1=O)C(N)=O
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| InChI |
InChI=1S/C114H175N37O43S/c1-51(92(174)143-69(40-83(161)162)104(186)132-55(5)95(177)145-71(42-85(165)166)106(188)134-57(7)97(179)147-73(44-87(169)170)108(190)135-58(8)98(180)146-72(43-86(167)168)107(189)133-56(6)96(178)144-70(41-84(163)164)105(187)131-54(4)94(176)142-67(89(118)171)39-82(159)160)129-77(154)31-22-36-151-81(158)45-76(112(151)194)195-50-75(90(119)172)149-103(185)64(28-17-19-33-116)141-101(183)66(30-21-35-125-114(122)123)139-93(175)53(3)136-110(192)74(49-152)148-102(184)63(27-16-18-32-115)140-100(182)65(29-20-34-124-113(120)121)138-91(173)52(2)130-79(156)48-128-111(193)88(59(9)153)150-109(191)68(38-61-25-14-11-15-26-61)137-80(157)47-126-78(155)46-127-99(181)62(117)37-60-23-12-10-13-24-60/h10-15,23-26,51-59,62-76,88,152-153H,16-22,27-50,115-117H2,1-9H3,(H2,118,171)(H2,119,172)(H,126,155)(H,127,181)(H,128,193)(H,129,154)(H,130,156)(H,131,187)(H,132,186)(H,133,189)(H,134,188)(H,135,190)(H,136,192)(H,137,157)(H,138,173)(H,139,175)(H,140,182)(H,141,183)(H,142,176)(H,143,174)(H,144,178)(H,145,177)(H,146,180)(H,147,179)(H,148,184)(H,149,185)(H,150,191)(H,159,160)(H,161,162)(H,163,164)(H,165,166)(H,167,168)(H,169,170)(H4,120,121,124)(H4,122,123,125)/t51-,52-,53-,54-,55-,56-,57-,58-,59+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76?,88-/m0/s1
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| InChIKey |
FGYPRCYBPBYMQU-NHHISXMTSA-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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| ChEMBL ID | |||||||||||||||||||
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