General Information of the Compound
| Compound ID |
CP0454323
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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-cyanophenyl)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 |
C94H154N32O28S
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| Molecular Weight |
2212.529
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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#N)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/C94H154N32O28S/c1-48(2)73(124-71(135)43-108-78(139)65(40-69(101)133)121-81(142)60(24-17-36-107-94(104)105)117-86(147)63(119-77(138)55(99)45-127)39-53-25-27-54(41-98)28-26-53)89(150)109-44-72(136)125-74(50(4)130)90(151)110-42-70(134)112-62(31-37-155-6)84(145)114-57(21-11-14-33-96)80(141)115-58(22-12-15-34-97)85(146)126-75(51(5)131)91(152)122-66(46-128)88(149)120-64(38-52-18-8-7-9-19-52)87(148)118-61(29-30-68(100)132)83(144)116-59(23-16-35-106-93(102)103)79(140)111-49(3)76(137)113-56(20-10-13-32-95)82(143)123-67(47-129)92(153)154/h7-9,18-19,25-28,48-51,55-67,73-75,127-131H,10-17,20-24,29-40,42-47,95-97,99H2,1-6H3,(H2,100,132)(H2,101,133)(H,108,139)(H,109,150)(H,110,151)(H,111,140)(H,112,134)(H,113,137)(H,114,145)(H,115,141)(H,116,144)(H,117,147)(H,118,148)(H,119,138)(H,120,149)(H,121,142)(H,122,152)(H,123,143)(H,124,135)(H,125,136)(H,126,146)(H,153,154)(H4,102,103,106)(H4,104,105,107)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
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| InChIKey |
USFJJTRHYOWOFE-VOFJOIQMSA-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