General Information of the Compound
Compound ID |
CP0481285
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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)-5-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]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 |
C92H151N29O29S
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Molecular Weight |
2159.461
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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](CCC(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/C92H151N29O29S/c1-47(2)72(119-70(131)42-103-77(135)63(40-68(99)129)116-82(140)59(29-31-67(98)128)113-85(143)61(114-76(134)53(96)44-122)38-51-20-9-7-10-21-51)88(146)104-43-71(132)120-73(49(4)125)89(147)105-41-69(130)107-60(32-37-151-6)83(141)109-55(25-14-17-34-94)79(137)110-56(26-15-18-35-95)84(142)121-74(50(5)126)90(148)117-64(45-123)87(145)115-62(39-52-22-11-8-12-23-52)86(144)112-58(28-30-66(97)127)81(139)111-57(27-19-36-102-92(100)101)78(136)106-48(3)75(133)108-54(24-13-16-33-93)80(138)118-65(46-124)91(149)150/h7-12,20-23,47-50,53-65,72-74,122-126H,13-19,24-46,93-96H2,1-6H3,(H2,97,127)(H2,98,128)(H2,99,129)(H,103,135)(H,104,146)(H,105,147)(H,106,136)(H,107,130)(H,108,133)(H,109,141)(H,110,137)(H,111,139)(H,112,144)(H,113,143)(H,114,134)(H,115,145)(H,116,140)(H,117,148)(H,118,138)(H,119,131)(H,120,132)(H,121,142)(H,149,150)(H4,100,101,102)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,72-,73-,74-/m0/s1
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InChIKey |
LMZGEEBAWYYYHN-HXYMQUGUSA-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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PubChem ID | |||||||||||||||||||
ChEMBL ID |
Map of Molecular Bioactivity Related to the Compound
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