General Information of the Compound
| Compound ID |
CP0422485
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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,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-3-hydroxybutanoyl]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 |
C93H156N30O28S
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| Molecular Weight |
2174.52
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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](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)[C@@H](C)O)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/C93H156N30O28S/c1-48(2)71(120-69(132)43-107-89(148)73(51(5)128)122-83(142)60(30-21-38-104-93(101)102)114-84(143)63(116-76(135)55(97)45-124)40-53-22-10-8-11-23-53)87(146)105-44-70(133)121-72(50(4)127)88(147)106-42-68(131)109-62(33-39-152-7)81(140)111-57(27-15-18-35-95)78(137)112-58(28-16-19-36-96)82(141)123-74(52(6)129)90(149)118-65(46-125)86(145)117-64(41-54-24-12-9-13-25-54)85(144)115-61(31-32-67(98)130)80(139)113-59(29-20-37-103-92(99)100)77(136)108-49(3)75(134)110-56(26-14-17-34-94)79(138)119-66(47-126)91(150)151/h8-13,22-25,48-52,55-66,71-74,124-129H,14-21,26-47,94-97H2,1-7H3,(H2,98,130)(H,105,146)(H,106,147)(H,107,148)(H,108,136)(H,109,131)(H,110,134)(H,111,140)(H,112,137)(H,113,139)(H,114,143)(H,115,144)(H,116,135)(H,117,145)(H,118,149)(H,119,138)(H,120,132)(H,121,133)(H,122,142)(H,123,141)(H,150,151)(H4,99,100,103)(H4,101,102,104)/t49-,50+,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,71-,72-,73-,74-/m0/s1
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| InChIKey |
LHYTYPWJWYNCJE-PMQYQNHMSA-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