General Information of the Compound
| Compound ID |
CP0412272
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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]-5-(carbamoylamino)pentanoyl]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 |
C93H154N30O29S
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| Molecular Weight |
2188.503
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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)=O)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/C93H154N30O29S/c1-48(2)72(121-70(132)43-105-77(136)64(41-68(99)130)118-80(139)59(29-20-37-104-93(102)152)114-85(144)62(116-76(135)54(97)45-124)39-52-21-9-7-10-22-52)88(147)106-44-71(133)122-73(50(4)127)89(148)107-42-69(131)109-61(32-38-153-6)83(142)111-56(26-14-17-34-95)79(138)112-57(27-15-18-35-96)84(143)123-74(51(5)128)90(149)119-65(46-125)87(146)117-63(40-53-23-11-8-12-24-53)86(145)115-60(30-31-67(98)129)82(141)113-58(28-19-36-103-92(100)101)78(137)108-49(3)75(134)110-55(25-13-16-33-94)81(140)120-66(47-126)91(150)151/h7-12,21-24,48-51,54-66,72-74,124-128H,13-20,25-47,94-97H2,1-6H3,(H2,98,129)(H2,99,130)(H,105,136)(H,106,147)(H,107,148)(H,108,137)(H,109,131)(H,110,134)(H,111,142)(H,112,138)(H,113,141)(H,114,144)(H,115,145)(H,116,135)(H,117,146)(H,118,139)(H,119,149)(H,120,140)(H,121,132)(H,122,133)(H,123,143)(H,150,151)(H4,100,101,103)(H3,102,104,152)/t49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,72-,73-,74-/m0/s1
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| InChIKey |
GPVYDPRRLPHLPI-XJEBPGRNSA-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