General Information of the Compound
| Compound ID |
CP0412274
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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-phenylpropanoyl]amino]-5-[[(E)-N'-nitrocarbamimidoyl]amino]pentanoyl]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 |
C93H154N32O30S
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| Molecular Weight |
2232.516
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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](CCCN\C(N)=N\[N+]([O-])=O)NC(=O)[C@H](Cc1ccccc1)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/C93H154N32O30S/c1-48(2)72(121-70(134)43-105-77(138)64(41-68(99)132)118-80(141)59(29-20-37-104-93(102)124-125(154)155)114-85(146)62(116-76(137)54(97)45-126)39-52-21-9-7-10-22-52)88(149)106-44-71(135)122-73(50(4)129)89(150)107-42-69(133)109-61(32-38-156-6)83(144)111-56(26-14-17-34-95)79(140)112-57(27-15-18-35-96)84(145)123-74(51(5)130)90(151)119-65(46-127)87(148)117-63(40-53-23-11-8-12-24-53)86(147)115-60(30-31-67(98)131)82(143)113-58(28-19-36-103-92(100)101)78(139)108-49(3)75(136)110-55(25-13-16-33-94)81(142)120-66(47-128)91(152)153/h7-12,21-24,48-51,54-66,72-74,126-130H,13-20,25-47,94-97H2,1-6H3,(H2,98,131)(H2,99,132)(H,105,138)(H,106,149)(H,107,150)(H,108,139)(H,109,133)(H,110,136)(H,111,144)(H,112,140)(H,113,143)(H,114,146)(H,115,147)(H,116,137)(H,117,148)(H,118,141)(H,119,151)(H,120,142)(H,121,134)(H,122,135)(H,123,145)(H,152,153)(H4,100,101,103)(H3,102,104,124)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
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| InChIKey |
ZTWGWAKMLKEPJQ-XJEBPGRNSA-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