General Information of the Compound
| Compound ID |
CP0544030
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| Compound Name |
2-[(4R,9R,12S,15S,21S,24S,27S,30S,33S,36S,39S,40R)-4-[[(2S)-2-[[(2S)-2-acetamido-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-9-[[(2S)-1-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]carbamoyl]-30-[(2S)-butan-2-yl]-27-(hydroxymethyl)-24-[(4-hydroxyphenyl)methyl]-36-(2-methylpropyl)-3,11,14,20,23,26,29,32,35,38-decaoxo-40-phenyl-33-[(4-phenylphenyl)methyl]-12-propan-2-yl-6,7-dithia-1,10,13,19,22,25,28,31,34,37-decazatricyclo[37.3.0.015,19]dotetracontan-21-yl]acetic acid
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| Structure |
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| Formula |
C97H144N28O20S2
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| Molecular Weight |
2086.529
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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](CCN2CC(=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(C)=O)c1ccccc1
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| InChI |
InChI=1S/C97H144N28O20S2/c1-8-54(6)78-91(143)119-71(49-126)87(139)116-68(46-57-31-35-61(128)36-32-57)85(137)118-70(47-76(130)131)93(145)125-42-19-28-74(125)89(141)122-77(53(4)5)90(142)121-73(88(140)114-65(26-17-40-109-96(103)104)82(134)112-63(80(98)132)24-15-38-107-94(99)100)51-147-146-50-72(120-83(135)66(27-18-41-110-97(105)106)113-81(133)64(111-55(7)127)25-16-39-108-95(101)102)75(129)48-124-43-37-62(60-22-13-10-14-23-60)79(124)92(144)117-67(44-52(2)3)84(136)115-69(86(138)123-78)45-56-29-33-59(34-30-56)58-20-11-9-12-21-58/h9-14,20-23,29-36,52-54,62-74,77-79,126,128H,8,15-19,24-28,37-51H2,1-7H3,(H2,98,132)(H,111,127)(H,112,134)(H,113,133)(H,114,140)(H,115,136)(H,116,139)(H,117,144)(H,118,137)(H,119,143)(H,120,135)(H,121,142)(H,122,141)(H,123,138)(H,130,131)(H4,99,100,107)(H4,101,102,108)(H4,103,104,109)(H4,105,106,110)/t54-,62+,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-,79-/m0/s1
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| InChIKey |
CCQVWTNATRRZII-FOKOACOQSA-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