General Information of the Compound
| Compound ID |
CP0569904
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| Compound Name |
2-[(3R,8R,11S,14S,20S,23S,26S,29S,32S,35S,38S,39S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-azidohexanoyl]amino]-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]-29-[(2S)-butan-2-yl]-26-(hydroxymethyl)-23-[(4-hydroxyphenyl)methyl]-35-(2-methylpropyl)-2,10,13,19,22,25,28,31,34,37-decaoxo-39-phenyl-32-[(4-phenylphenyl)methyl]-11-propan-2-yl-5,6-dithia-1,9,12,18,21,24,27,30,33,36-decazatricyclo[36.3.0.014,18]hentetracontan-20-yl]acetic acid
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| Structure |
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| Formula |
C102H152N32O21S2
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| Molecular Weight |
2226.675
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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)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(=O)[C@H](CCCCN=[N+]=[N-])NC(C)=O)c1ccccc1
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| InChI |
InChI=1S/C102H152N32O21S2/c1-8-57(6)81-95(152)127-75(52-135)91(148)124-72(50-60-34-38-64(137)39-35-60)89(146)126-74(51-79(138)139)97(154)133-46-21-31-78(133)93(150)130-80(56(4)5)94(151)128-76(92(149)122-68(28-18-42-114-100(106)107)85(142)119-66(83(103)140)27-17-41-113-99(104)105)53-156-157-54-77(129-87(144)70(30-20-44-116-102(110)111)121-86(143)69(29-19-43-115-101(108)109)120-84(141)67(118-58(7)136)26-15-16-45-117-132-112)98(155)134-47-40-65(63-24-13-10-14-25-63)82(134)96(153)125-71(48-55(2)3)88(145)123-73(90(147)131-81)49-59-32-36-62(37-33-59)61-22-11-9-12-23-61/h9-14,22-25,32-39,55-57,65-78,80-82,135,137H,8,15-21,26-31,40-54H2,1-7H3,(H2,103,140)(H,118,136)(H,119,142)(H,120,141)(H,121,143)(H,122,149)(H,123,145)(H,124,148)(H,125,153)(H,126,146)(H,127,152)(H,128,151)(H,129,144)(H,130,150)(H,131,147)(H,138,139)(H4,104,105,113)(H4,106,107,114)(H4,108,109,115)(H4,110,111,116)/t57-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,80-,81-,82-/m0/s1
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| InChIKey |
XXQPIXFEFKTHCE-XUWBOYEDSA-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