General Information of the Compound
| Compound ID |
CP0510756
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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-phenylphenyl)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 |
C99H159N31O28S
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| Molecular Weight |
2263.617
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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)-c1ccccc1)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/C99H159N31O28S/c1-52(2)78(128-76(139)47-112-83(143)70(45-74(105)137)125-86(146)65(29-20-41-111-99(108)109)121-91(151)68(123-82(142)60(103)49-131)44-57-30-32-59(33-31-57)58-23-11-8-12-24-58)94(154)113-48-77(140)129-79(54(4)134)95(155)114-46-75(138)116-67(36-42-159-6)89(149)118-62(26-14-17-38-101)85(145)119-63(27-15-18-39-102)90(150)130-80(55(5)135)96(156)126-71(50-132)93(153)124-69(43-56-21-9-7-10-22-56)92(152)122-66(34-35-73(104)136)88(148)120-64(28-19-40-110-98(106)107)84(144)115-53(3)81(141)117-61(25-13-16-37-100)87(147)127-72(51-133)97(157)158/h7-12,21-24,30-33,52-55,60-72,78-80,131-135H,13-20,25-29,34-51,100-103H2,1-6H3,(H2,104,136)(H2,105,137)(H,112,143)(H,113,154)(H,114,155)(H,115,144)(H,116,138)(H,117,141)(H,118,149)(H,119,145)(H,120,148)(H,121,151)(H,122,152)(H,123,142)(H,124,153)(H,125,146)(H,126,156)(H,127,147)(H,128,139)(H,129,140)(H,130,150)(H,157,158)(H4,106,107,110)(H4,108,109,111)/t53-,54+,55+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,78-,79-,80-/m0/s1
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| InChIKey |
RHQFJWKGRDIKRI-YBJNYEEESA-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