General Information of the Compound
| Compound ID |
CP0568539
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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-12-pentyl-40-phenyl-33-[(4-phenylphenyl)methyl]-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 |
C99H148N28O20S2
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| Molecular Weight |
2114.583
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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](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)c1ccccc1)[C@@H](C)CC
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| InChI |
InChI=1S/C99H148N28O20S2/c1-7-9-12-26-67-86(138)124-76(91(143)116-68(29-19-43-111-98(105)106)84(136)114-65(82(100)134)27-17-41-109-96(101)102)54-149-148-53-75(123-85(137)69(30-20-44-112-99(107)108)115-83(135)66(113-57(6)129)28-18-42-110-97(103)104)78(131)51-126-46-40-64(62-24-15-11-16-25-62)81(126)94(146)120-70(47-55(3)4)87(139)118-72(48-58-32-36-61(37-33-58)60-22-13-10-14-23-60)89(141)125-80(56(5)8-2)93(145)122-74(52-128)90(142)119-71(49-59-34-38-63(130)39-35-59)88(140)121-73(50-79(132)133)95(147)127-45-21-31-77(127)92(144)117-67/h10-11,13-16,22-25,32-39,55-56,64-77,80-81,128,130H,7-9,12,17-21,26-31,40-54H2,1-6H3,(H2,100,134)(H,113,129)(H,114,136)(H,115,135)(H,116,143)(H,117,144)(H,118,139)(H,119,142)(H,120,146)(H,121,140)(H,122,145)(H,123,137)(H,124,138)(H,125,141)(H,132,133)(H4,101,102,109)(H4,103,104,110)(H4,105,106,111)(H4,107,108,112)/t56-,64+,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,80-,81-/m0/s1
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| InChIKey |
GMILEDVLYQQFCU-DZKKRDKRSA-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