General Information of the Compound
| Compound ID |
CP0489318
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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-[[(3S)-2-[(2S)-2-amino-3-hydroxypropanoyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]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 |
C94H155N31O28S
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| Molecular Weight |
2199.53
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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]1Cc2ccccc2CN1C(=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/C94H155N31O28S/c1-48(2)73(122-71(134)42-107-77(137)64(40-69(100)132)119-80(140)60(28-19-36-106-94(103)104)117-87(147)67-39-53-22-10-11-23-54(53)44-125(67)91(151)55(98)45-126)88(148)108-43-72(135)123-74(50(4)129)89(149)109-41-70(133)111-62(31-37-154-6)83(143)113-57(25-13-16-33-96)79(139)114-58(26-14-17-34-97)84(144)124-75(51(5)130)90(150)120-65(46-127)86(146)118-63(38-52-20-8-7-9-21-52)85(145)116-61(29-30-68(99)131)82(142)115-59(27-18-35-105-93(101)102)78(138)110-49(3)76(136)112-56(24-12-15-32-95)81(141)121-66(47-128)92(152)153/h7-11,20-23,48-51,55-67,73-75,126-130H,12-19,24-47,95-98H2,1-6H3,(H2,99,131)(H2,100,132)(H,107,137)(H,108,148)(H,109,149)(H,110,138)(H,111,133)(H,112,136)(H,113,143)(H,114,139)(H,115,142)(H,116,145)(H,117,147)(H,118,146)(H,119,140)(H,120,150)(H,121,141)(H,122,134)(H,123,135)(H,124,144)(H,152,153)(H4,101,102,105)(H4,103,104,106)/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 |
VMPMAZCMQAZHHS-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