General Information of the Compound
| Compound ID |
CP0522359
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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-(1H-indol-3-yl)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 |
C95H156N32O28S
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| Molecular Weight |
2226.556
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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](Cc1c[nH]c2ccccc12)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/C95H156N32O28S/c1-48(2)74(125-72(136)43-109-79(140)66(40-70(101)134)122-82(143)61(28-19-36-107-95(104)105)118-88(149)65(120-78(139)55(99)45-128)39-53-41-108-56-23-11-10-22-54(53)56)90(151)110-44-73(137)126-75(50(4)131)91(152)111-42-71(135)113-63(31-37-156-6)85(146)115-58(25-13-16-33-97)81(142)116-59(26-14-17-34-98)86(147)127-76(51(5)132)92(153)123-67(46-129)89(150)121-64(38-52-20-8-7-9-21-52)87(148)119-62(29-30-69(100)133)84(145)117-60(27-18-35-106-94(102)103)80(141)112-49(3)77(138)114-57(24-12-15-32-96)83(144)124-68(47-130)93(154)155/h7-11,20-23,41,48-51,55,57-68,74-76,108,128-132H,12-19,24-40,42-47,96-99H2,1-6H3,(H2,100,133)(H2,101,134)(H,109,140)(H,110,151)(H,111,152)(H,112,141)(H,113,135)(H,114,138)(H,115,146)(H,116,142)(H,117,145)(H,118,149)(H,119,148)(H,120,139)(H,121,150)(H,122,143)(H,123,153)(H,124,144)(H,125,136)(H,126,137)(H,127,147)(H,154,155)(H4,102,103,106)(H4,104,105,107)/t49-,50+,51+,55-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1
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| InChIKey |
TXPYFPIQDGTJKY-IFVWIKGWSA-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