General Information of the Compound
| Compound ID |
CP0490179
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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-phenylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]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 |
C93H150N30O28S
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| Molecular Weight |
2168.472
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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](Cc1cnc[nH]1)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/C93H150N30O28S/c1-48(2)73(121-71(132)42-104-78(136)65(39-69(99)130)118-87(145)64(38-54-40-102-47-107-54)117-86(144)62(115-77(135)55(97)44-124)36-52-20-9-7-10-21-52)89(147)105-43-72(133)122-74(50(4)127)90(148)106-41-70(131)109-61(30-35-152-6)83(141)111-57(25-14-17-32-95)80(138)112-58(26-15-18-33-96)84(142)123-75(51(5)128)91(149)119-66(45-125)88(146)116-63(37-53-22-11-8-12-23-53)85(143)114-60(28-29-68(98)129)82(140)113-59(27-19-34-103-93(100)101)79(137)108-49(3)76(134)110-56(24-13-16-31-94)81(139)120-67(46-126)92(150)151/h7-12,20-23,40,47-51,55-67,73-75,124-128H,13-19,24-39,41-46,94-97H2,1-6H3,(H2,98,129)(H2,99,130)(H,102,107)(H,104,136)(H,105,147)(H,106,148)(H,108,137)(H,109,131)(H,110,134)(H,111,141)(H,112,138)(H,113,140)(H,114,143)(H,115,135)(H,116,146)(H,117,144)(H,118,145)(H,119,149)(H,120,139)(H,121,132)(H,122,133)(H,123,142)(H,150,151)(H4,100,101,103)/t49-,50+,51+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,73-,74-,75-/m0/s1
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| InChIKey |
XVADHDMBJZSCMU-VOFJOIQMSA-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