General Information of the Compound
| Compound ID |
CP0403052
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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-[[(2S)-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-phenylpropanoyl]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 |
C100H161N31O28S
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| Molecular Weight |
2277.644
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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](Cc1ccccc1)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/C100H161N31O28S/c1-53(2)78(130-93(153)70(46-59-28-14-9-15-29-59)124-92(152)71(47-75(106)138)126-85(145)65(34-23-42-112-100(109)110)121-90(150)68(123-82(142)60(104)50-132)44-57-24-10-7-11-25-57)95(155)113-49-77(140)129-79(55(4)135)96(156)114-48-76(139)116-67(37-43-160-6)88(148)118-62(31-17-20-39-102)84(144)119-63(32-18-21-40-103)89(149)131-80(56(5)136)97(157)127-72(51-133)94(154)125-69(45-58-26-12-8-13-27-58)91(151)122-66(35-36-74(105)137)87(147)120-64(33-22-41-111-99(107)108)83(143)115-54(3)81(141)117-61(30-16-19-38-101)86(146)128-73(52-134)98(158)159/h7-15,24-29,53-56,60-73,78-80,132-136H,16-23,30-52,101-104H2,1-6H3,(H2,105,137)(H2,106,138)(H,113,155)(H,114,156)(H,115,143)(H,116,139)(H,117,141)(H,118,148)(H,119,144)(H,120,147)(H,121,150)(H,122,151)(H,123,142)(H,124,152)(H,125,154)(H,126,145)(H,127,157)(H,128,146)(H,129,140)(H,130,153)(H,131,149)(H,158,159)(H4,107,108,111)(H4,109,110,112)/t54-,55+,56+,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,78-,79-,80-/m0/s1
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| InChIKey |
LGEULEBAALHHPP-BUDHGBHJSA-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