General Information of the Compound
| Compound ID |
CP0571629
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| Compound Name |
2-[(4R,9R,12S,15S,21S,24S,27S,30S,33S,36S,39S,40S)-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-12-pentyl-33-[(4-phenylphenyl)methyl]-40-prop-2-enyl-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 |
C96H148N28O20S2
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| Molecular Weight |
2078.55
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| Canonical SMILES |
CCCCC[C@@H]1NC(=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](NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H]2[C@@H](CC=C)CCN2CC(=O)[C@H](CSSC[C@H](NC1=O)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)[C@@H](C)CC
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| InChI |
InChI=1S/C96H148N28O20S2/c1-8-11-13-24-64-83(135)121-73(88(140)113-65(27-18-41-108-95(102)103)81(133)111-62(79(97)131)25-16-39-106-93(98)99)52-146-145-51-72(120-82(134)66(28-19-42-109-96(104)105)112-80(132)63(110-55(7)126)26-17-40-107-94(100)101)75(128)49-123-44-38-60(21-9-2)78(123)91(143)117-67(45-53(4)5)84(136)115-69(46-56-30-34-59(35-31-56)58-22-14-12-15-23-58)86(138)122-77(54(6)10-3)90(142)119-71(50-125)87(139)116-68(47-57-32-36-61(127)37-33-57)85(137)118-70(48-76(129)130)92(144)124-43-20-29-74(124)89(141)114-64/h9,12,14-15,22-23,30-37,53-54,60,62-74,77-78,125,127H,2,8,10-11,13,16-21,24-29,38-52H2,1,3-7H3,(H2,97,131)(H,110,126)(H,111,133)(H,112,132)(H,113,140)(H,114,141)(H,115,136)(H,116,139)(H,117,143)(H,118,137)(H,119,142)(H,120,134)(H,121,135)(H,122,138)(H,129,130)(H4,98,99,106)(H4,100,101,107)(H4,102,103,108)(H4,104,105,109)/t54-,60-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,77-,78-/m0/s1
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| InChIKey |
PPBSSHIKVSNTGE-VSUBAPHHSA-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