General Information of the Compound
| Compound ID |
CP0579406
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| Compound Name |
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S,41S,42S)-3-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-8-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-32-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-29-methyl-38-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37,40-undecaoxo-42-phenyl-35-[(4-phenylphenyl)methyl]-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36,39-undecazatricyclo[39.3.0.014,18]tetratetracontan-20-yl]acetic acid
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| Structure |
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| Formula |
C99H147N29O21S2
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| Molecular Weight |
2143.581
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](CCN2C(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](CO)NC(=O)[C@H](C)NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(C)=O)c1ccccc1
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| InChI |
InChI=1S/C99H147N29O21S2/c1-9-54(6)78-92(146)113-55(7)81(135)122-72(49-129)88(142)119-69(47-58-32-36-62(131)37-33-58)86(140)121-71(48-76(132)133)94(148)127-43-20-29-75(127)90(144)125-77(53(4)5)91(145)123-73(89(143)117-66(27-18-41-111-98(105)106)83(137)115-64(80(100)134)25-16-39-109-96(101)102)50-150-151-51-74(124-84(138)67(28-19-42-112-99(107)108)116-82(136)65(114-56(8)130)26-17-40-110-97(103)104)95(149)128-44-38-63(61-23-14-11-15-24-61)79(128)93(147)120-68(45-52(2)3)85(139)118-70(87(141)126-78)46-57-30-34-60(35-31-57)59-21-12-10-13-22-59/h10-15,21-24,30-37,52-55,63-75,77-79,129,131H,9,16-20,25-29,38-51H2,1-8H3,(H2,100,134)(H,113,146)(H,114,130)(H,115,137)(H,116,136)(H,117,143)(H,118,139)(H,119,142)(H,120,147)(H,121,140)(H,122,135)(H,123,145)(H,124,138)(H,125,144)(H,126,141)(H,132,133)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t54-,55-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,77-,78-,79-/m0/s1
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| InChIKey |
GFOVXAUJTBRTIG-UTUCMRGLSA-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