General Information of the Compound
| Compound ID |
CP0504937
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C92H152N24O32
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| Molecular Weight |
2106.364
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
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| InChI |
InChI=1S/C92H152N24O32/c1-14-45(9)71(115-84(140)61(40-64(95)121)110-86(142)69(96)48(12)118)88(144)104-51(24-19-20-34-93)77(133)116-73(49(13)119)90(146)105-53(27-31-66(124)125)75(131)102-55(29-33-68(128)129)79(135)114-72(46(10)15-2)89(145)112-62(41-117)85(141)103-54(28-32-67(126)127)78(134)113-70(44(7)8)87(143)111-60(39-63(94)120)83(139)108-58(37-43(5)6)81(137)107-57(36-42(3)4)80(136)100-47(11)74(130)101-52(26-30-65(122)123)76(132)109-59(38-50-22-17-16-18-23-50)82(138)106-56(91(147)148)25-21-35-99-92(97)98/h16-18,22-23,42-49,51-62,69-73,117-119H,14-15,19-21,24-41,93,96H2,1-13H3,(H2,94,120)(H2,95,121)(H,100,136)(H,101,130)(H,102,131)(H,103,141)(H,104,144)(H,105,146)(H,106,138)(H,107,137)(H,108,139)(H,109,132)(H,110,142)(H,111,143)(H,112,145)(H,113,134)(H,114,135)(H,115,140)(H,116,133)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,147,148)(H4,97,98,99)/t45-,46-,47-,48+,49+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-,73-/m0/s1
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| InChIKey |
SUDGRAZHRSEMMC-LUYHITCQSA-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