General Information of the Compound
| Compound ID |
CP0524759
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| Compound Name |
(4S)-4-amino-5-[[(2S)-1-[[(2S)-1-[[(2S)-4-amino-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-6-amino-1-[[2-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C92H137N27O25
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| Molecular Weight |
2021.272
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)NCC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C92H137N27O25/c1-51(2)40-64(115-84(138)62(33-35-76(129)130)109-78(132)57(95)32-34-75(127)128)85(139)117-68(45-71(96)123)80(134)106-48-74(126)108-66(44-55-28-30-56(122)31-29-55)87(141)118-69(49-120)89(143)113-60(26-16-38-102-91(98)99)82(136)111-59(25-13-15-37-94)81(135)110-58(24-12-14-36-93)79(133)105-46-72(124)104-47-73(125)107-65(42-53-20-8-4-9-21-53)86(140)119-70(50-121)90(144)116-67(43-54-22-10-5-11-23-54)88(142)112-61(27-17-39-103-92(100)101)83(137)114-63(77(97)131)41-52-18-6-3-7-19-52/h3-11,18-23,28-31,51,57-70,120-122H,12-17,24-27,32-50,93-95H2,1-2H3,(H2,96,123)(H2,97,131)(H,104,124)(H,105,133)(H,106,134)(H,107,125)(H,108,126)(H,109,132)(H,110,135)(H,111,136)(H,112,142)(H,113,143)(H,114,137)(H,115,138)(H,116,144)(H,117,139)(H,118,141)(H,119,140)(H,127,128)(H,129,130)(H4,98,99,102)(H4,100,101,103)/t57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
DMKDQJDMYCDTPK-ZNTUHGOWSA-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