General Information of the Compound
| Compound ID |
CP0454324
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| Compound Name |
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-[4-(trifluoromethyl)phenyl]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C94H154F3N31O28S
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| Molecular Weight |
2255.516
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(cc1)C(F)(F)F)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
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| InChI |
InChI=1S/C94H154F3N31O28S/c1-47(2)72(126-70(137)42-110-77(141)64(40-68(103)135)123-80(144)59(24-17-36-109-93(106)107)119-85(149)62(121-76(140)54(101)44-129)39-52-25-27-53(28-26-52)94(95,96)97)88(152)111-43-71(138)127-73(49(4)132)89(153)112-41-69(136)114-61(31-37-157-6)83(147)116-56(21-11-14-33-99)79(143)117-57(22-12-15-34-100)84(148)128-74(50(5)133)90(154)124-65(45-130)87(151)122-63(38-51-18-8-7-9-19-51)86(150)120-60(29-30-67(102)134)82(146)118-58(23-16-35-108-92(104)105)78(142)113-48(3)75(139)115-55(20-10-13-32-98)81(145)125-66(46-131)91(155)156/h7-9,18-19,25-28,47-50,54-66,72-74,129-133H,10-17,20-24,29-46,98-101H2,1-6H3,(H2,102,134)(H2,103,135)(H,110,141)(H,111,152)(H,112,153)(H,113,142)(H,114,136)(H,115,139)(H,116,147)(H,117,143)(H,118,146)(H,119,149)(H,120,150)(H,121,140)(H,122,151)(H,123,144)(H,124,154)(H,125,145)(H,126,137)(H,127,138)(H,128,148)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
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| InChIKey |
QEKZYLQXLCKCGX-XNAUDWGHSA-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