General Information of the Compound
| Compound ID |
CP0423139
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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]-4-methylsulfanylbutanoyl]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 |
C96H161N31O28S2
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| Molecular Weight |
2261.667
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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](CCSC)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/C96H161N31O28S2/c1-50(2)74(126-86(146)64(34-41-157-7)119-89(149)67(44-71(102)134)122-81(141)61(30-21-39-108-96(105)106)117-87(147)65(120-78(138)56(100)47-128)42-54-22-10-8-11-23-54)91(151)109-46-73(136)125-75(52(4)131)92(152)110-45-72(135)112-63(33-40-156-6)84(144)114-58(27-15-18-36-98)80(140)115-59(28-16-19-37-99)85(145)127-76(53(5)132)93(153)123-68(48-129)90(150)121-66(43-55-24-12-9-13-25-55)88(148)118-62(31-32-70(101)133)83(143)116-60(29-20-38-107-95(103)104)79(139)111-51(3)77(137)113-57(26-14-17-35-97)82(142)124-69(49-130)94(154)155/h8-13,22-25,50-53,56-69,74-76,128-132H,14-21,26-49,97-100H2,1-7H3,(H2,101,133)(H2,102,134)(H,109,151)(H,110,152)(H,111,139)(H,112,135)(H,113,137)(H,114,144)(H,115,140)(H,116,143)(H,117,147)(H,118,148)(H,119,149)(H,120,138)(H,121,150)(H,122,141)(H,123,153)(H,124,142)(H,125,136)(H,126,146)(H,127,145)(H,154,155)(H4,103,104,107)(H4,105,106,108)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,74-,75-,76-/m0/s1
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| InChIKey |
QLEIZBYNXZHTSU-DMABKUMMSA-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