General Information of the Compound
| Compound ID |
CP0422486
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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]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 |
C92H152N28O28S
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| Molecular Weight |
2130.463
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)NCC(=O)N[C@@H]([C@@H](C)O)C(=O)NCC(=O)N[C@@H](CCSC)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/C92H152N28O28S/c1-8-22-55(108-85(141)62(113-76(132)54(96)45-121)39-52-23-11-9-12-24-52)79(135)115-64(41-68(98)127)77(133)102-43-70(129)118-72(48(2)3)88(144)103-44-71(130)119-73(50(5)124)89(145)104-42-69(128)106-61(33-38-149-7)83(139)109-57(28-16-19-35-94)80(136)110-58(29-17-20-36-95)84(140)120-74(51(6)125)90(146)116-65(46-122)87(143)114-63(40-53-25-13-10-14-26-53)86(142)112-60(31-32-67(97)126)82(138)111-59(30-21-37-101-92(99)100)78(134)105-49(4)75(131)107-56(27-15-18-34-93)81(137)117-66(47-123)91(147)148/h9-14,23-26,48-51,54-66,72-74,121-125H,8,15-22,27-47,93-96H2,1-7H3,(H2,97,126)(H2,98,127)(H,102,133)(H,103,144)(H,104,145)(H,105,134)(H,106,128)(H,107,131)(H,108,141)(H,109,139)(H,110,136)(H,111,138)(H,112,142)(H,113,132)(H,114,143)(H,115,135)(H,116,146)(H,117,137)(H,118,129)(H,119,130)(H,120,140)(H,147,148)(H4,99,100,101)/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 |
MWGAKWGCQBCURT-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