General Information of the Compound
| Compound ID |
CP0398922
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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-[(N,N-dimethylcarbamimidoyl)amino]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 |
C95H159N31O28S
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| Molecular Weight |
2215.573
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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(C)C)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/C95H159N31O28S/c1-50(2)74(123-72(135)45-107-79(139)66(43-70(101)133)120-82(142)61(31-22-39-106-95(104)126(6)7)116-87(147)64(118-78(138)56(99)47-127)41-54-23-11-9-12-24-54)90(150)108-46-73(136)124-75(52(4)130)91(151)109-44-71(134)111-63(34-40-155-8)85(145)113-58(28-16-19-36-97)81(141)114-59(29-17-20-37-98)86(146)125-76(53(5)131)92(152)121-67(48-128)89(149)119-65(42-55-25-13-10-14-26-55)88(148)117-62(32-33-69(100)132)84(144)115-60(30-21-38-105-94(102)103)80(140)110-51(3)77(137)112-57(27-15-18-35-96)83(143)122-68(49-129)93(153)154/h9-14,23-26,50-53,56-68,74-76,127-131H,15-22,27-49,96-99H2,1-8H3,(H2,100,132)(H2,101,133)(H2,104,106)(H,107,139)(H,108,150)(H,109,151)(H,110,140)(H,111,134)(H,112,137)(H,113,145)(H,114,141)(H,115,144)(H,116,147)(H,117,148)(H,118,138)(H,119,149)(H,120,142)(H,121,152)(H,122,143)(H,123,135)(H,124,136)(H,125,146)(H,153,154)(H4,102,103,105)/t51-,52+,53+,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,74-,75-,76-/m0/s1
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| InChIKey |
OJQXOVWOOKRXTC-XGYQTWCRSA-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