General Information of the Compound
| Compound ID |
CP0522927
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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-[[2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]acetyl]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 |
C89H146N28O28S
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| Molecular Weight |
2088.382
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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)CNC(=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/C89H146N28O28S/c1-46(2)70(115-68(127)41-100-76(132)61(38-65(95)124)105-67(126)39-99-75(131)59(111-74(130)52(93)43-118)36-50-20-9-7-10-21-50)85(141)101-42-69(128)116-71(48(4)121)86(142)102-40-66(125)104-58(30-35-146-6)81(137)107-54(25-14-17-32-91)78(134)108-55(26-15-18-33-92)82(138)117-72(49(5)122)87(143)113-62(44-119)84(140)112-60(37-51-22-11-8-12-23-51)83(139)110-57(28-29-64(94)123)80(136)109-56(27-19-34-98-89(96)97)77(133)103-47(3)73(129)106-53(24-13-16-31-90)79(135)114-63(45-120)88(144)145/h7-12,20-23,46-49,52-63,70-72,118-122H,13-19,24-45,90-93H2,1-6H3,(H2,94,123)(H2,95,124)(H,99,131)(H,100,132)(H,101,141)(H,102,142)(H,103,133)(H,104,125)(H,105,126)(H,106,129)(H,107,137)(H,108,134)(H,109,136)(H,110,139)(H,111,130)(H,112,140)(H,113,143)(H,114,135)(H,115,127)(H,116,128)(H,117,138)(H,144,145)(H4,96,97,98)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,70-,71-,72-/m0/s1
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| InChIKey |
JSPKKCWZLZITMA-BZFYWAHNSA-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