General Information of the Compound
| Compound ID |
CP0529455
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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-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]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 |
C90H148N28O28S2
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| Molecular Weight |
2134.476
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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](CS)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/C90H148N28O28S2/c1-46(2)70(116-68(127)40-100-75(131)61(38-66(96)125)112-85(141)64(45-147)115-83(139)59(110-74(130)52(94)42-119)36-50-20-9-7-10-21-50)86(142)101-41-69(128)117-71(48(4)122)87(143)102-39-67(126)104-58(30-35-148-6)80(136)106-54(25-14-17-32-92)77(133)107-55(26-15-18-33-93)81(137)118-72(49(5)123)88(144)113-62(43-120)84(140)111-60(37-51-22-11-8-12-23-51)82(138)109-57(28-29-65(95)124)79(135)108-56(27-19-34-99-90(97)98)76(132)103-47(3)73(129)105-53(24-13-16-31-91)78(134)114-63(44-121)89(145)146/h7-12,20-23,46-49,52-64,70-72,119-123,147H,13-19,24-45,91-94H2,1-6H3,(H2,95,124)(H2,96,125)(H,100,131)(H,101,142)(H,102,143)(H,103,132)(H,104,126)(H,105,129)(H,106,136)(H,107,133)(H,108,135)(H,109,138)(H,110,130)(H,111,140)(H,112,141)(H,113,144)(H,114,134)(H,115,139)(H,116,127)(H,117,128)(H,118,137)(H,145,146)(H4,97,98,99)/t47-,48+,49+,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,70-,71-,72-/m0/s1
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| InChIKey |
UGJOJPZAKXRAEJ-NQLQJRLXSA-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