General Information of the Compound
| Compound ID |
CP0403051
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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-[[(2R)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoyl]amino]-3-sulfanylpropanoyl]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 |
C94H157N31O28S2
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| Molecular Weight |
2233.613
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| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@H](CS)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=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/C94H157N31O28S2/c1-48(2)72(124-88(148)67(47-154)122-86(146)64(41-69(100)132)119-79(139)59(29-20-37-106-94(103)104)115-84(144)62(117-76(136)54(98)44-126)39-52-21-9-7-10-22-52)89(149)107-43-71(134)123-73(50(4)129)90(150)108-42-70(133)110-61(32-38-155-6)82(142)112-56(26-14-17-34-96)78(138)113-57(27-15-18-35-97)83(143)125-74(51(5)130)91(151)120-65(45-127)87(147)118-63(40-53-23-11-8-12-24-53)85(145)116-60(30-31-68(99)131)81(141)114-58(28-19-36-105-93(101)102)77(137)109-49(3)75(135)111-55(25-13-16-33-95)80(140)121-66(46-128)92(152)153/h7-12,21-24,48-51,54-67,72-74,126-130,154H,13-20,25-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,149)(H,108,150)(H,109,137)(H,110,133)(H,111,135)(H,112,142)(H,113,138)(H,114,141)(H,115,144)(H,116,145)(H,117,136)(H,118,147)(H,119,139)(H,120,151)(H,121,140)(H,122,146)(H,123,134)(H,124,148)(H,125,143)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,72-,73-,74-/m0/s1
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| InChIKey |
DLOYRUYVRQKKFU-LUWSVTPHSA-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