General Information of the Compound
| Compound ID |
CP0464289
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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-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-benzylamino]acetyl]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 |
C93H155N31O28S
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| Molecular Weight |
2187.519
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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)CN(Cc1ccccc1)C(=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/C93H155N31O28S/c1-49(2)73(121-70(133)42-106-77(137)64(40-68(99)131)118-79(139)56(28-19-36-104-92(100)101)111-72(135)45-124(90(150)55(97)46-125)44-54-23-11-8-12-24-54)87(147)107-43-71(134)122-74(51(4)128)88(148)108-41-69(132)110-62(32-38-153-6)83(143)113-58(26-14-17-34-95)80(140)114-59(27-15-18-35-96)84(144)123-75(52(5)129)89(149)119-65(47-126)86(146)117-63(39-53-21-9-7-10-22-53)85(145)116-61(30-31-67(98)130)82(142)115-60(29-20-37-105-93(102)103)78(138)109-50(3)76(136)112-57(25-13-16-33-94)81(141)120-66(48-127)91(151)152/h7-12,21-24,49-52,55-66,73-75,125-129H,13-20,25-48,94-97H2,1-6H3,(H2,98,130)(H2,99,131)(H,106,137)(H,107,147)(H,108,148)(H,109,138)(H,110,132)(H,111,135)(H,112,136)(H,113,143)(H,114,140)(H,115,142)(H,116,145)(H,117,146)(H,118,139)(H,119,149)(H,120,141)(H,121,133)(H,122,134)(H,123,144)(H,151,152)(H4,100,101,104)(H4,102,103,105)/t50-,51+,52+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,73-,74-,75-/m0/s1
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| InChIKey |
PFYJFWDOHYCBOH-PDIZSPQGSA-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