General Information of the Compound
| Compound ID |
CP0461663
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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-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-iodophenyl)propanoyl]amino]-5-carbamimidamidopentanoyl]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 |
C93H154IN31O28S
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| Molecular Weight |
2313.415
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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](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(I)cc1)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/C93H154IN31O28S/c1-47(2)72(123-70(134)42-107-77(138)64(40-68(100)132)120-80(141)59(24-17-36-106-93(103)104)116-85(146)62(118-76(137)54(98)44-126)39-52-25-27-53(94)28-26-52)88(149)108-43-71(135)124-73(49(4)129)89(150)109-41-69(133)111-61(31-37-154-6)83(144)113-56(21-11-14-33-96)79(140)114-57(22-12-15-34-97)84(145)125-74(50(5)130)90(151)121-65(45-127)87(148)119-63(38-51-18-8-7-9-19-51)86(147)117-60(29-30-67(99)131)82(143)115-58(23-16-35-105-92(101)102)78(139)110-48(3)75(136)112-55(20-10-13-32-95)81(142)122-66(46-128)91(152)153/h7-9,18-19,25-28,47-50,54-66,72-74,126-130H,10-17,20-24,29-46,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,138)(H,108,149)(H,109,150)(H,110,139)(H,111,133)(H,112,136)(H,113,144)(H,114,140)(H,115,143)(H,116,146)(H,117,147)(H,118,137)(H,119,148)(H,120,141)(H,121,151)(H,122,142)(H,123,134)(H,124,135)(H,125,145)(H,152,153)(H4,101,102,105)(H4,103,104,106)/t48-,49+,50+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
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| InChIKey |
KCTUVWAAQVHZBZ-XNAUDWGHSA-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