General Information of the Compound
| Compound ID |
CP0507725
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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]-3-phenylpropanoyl]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 |
C95H150N24O32
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| Molecular Weight |
2140.381
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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](Cc1ccccc1)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/C95H150N24O32/c1-12-47(7)74(118-87(143)64(43-67(98)124)113-89(145)72(99)50(10)121)91(147)107-54(27-20-21-37-96)80(136)119-76(51(11)122)93(149)108-56(30-34-69(127)128)78(134)105-58(32-36-71(131)132)82(138)117-75(48(8)13-2)92(148)115-65(44-120)88(144)106-57(31-35-70(129)130)81(137)116-73(46(5)6)90(146)114-63(42-66(97)123)86(142)110-60(39-45(3)4)84(140)112-61(40-52-23-16-14-17-24-52)83(139)103-49(9)77(133)104-55(29-33-68(125)126)79(135)111-62(41-53-25-18-15-19-26-53)85(141)109-59(94(150)151)28-22-38-102-95(100)101/h14-19,23-26,45-51,54-65,72-76,120-122H,12-13,20-22,27-44,96,99H2,1-11H3,(H2,97,123)(H2,98,124)(H,103,139)(H,104,133)(H,105,134)(H,106,144)(H,107,147)(H,108,149)(H,109,141)(H,110,142)(H,111,135)(H,112,140)(H,113,145)(H,114,146)(H,115,148)(H,116,137)(H,117,138)(H,118,143)(H,119,136)(H,125,126)(H,127,128)(H,129,130)(H,131,132)(H,150,151)(H4,100,101,102)/t47-,48-,49-,50+,51+,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,72-,73-,74-,75-,76-/m0/s1
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| InChIKey |
URZOOXFOFSFBEB-YIWNHYTNSA-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