General Information of the Compound
| Compound ID |
CP0567489
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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-33-[(4-phenylphenyl)methyl]-12-propan-2-yl-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 |
C94H144N28O20S2
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| Molecular Weight |
2050.496
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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](CC=C)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
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| InChI |
InChI=1S/C94H144N28O20S2/c1-9-19-58-35-41-121-46-72(126)69(117-80(132)63(25-17-39-107-94(102)103)110-78(130)61(108-53(8)124)23-15-37-105-92(98)99)48-143-144-49-70(85(137)111-62(24-16-38-106-93(100)101)79(131)109-60(77(95)129)22-14-36-104-91(96)97)118-87(139)74(51(5)6)119-86(138)71-26-18-40-122(71)90(142)67(45-73(127)128)115-82(134)65(44-55-29-33-59(125)34-30-55)113-84(136)68(47-123)116-88(140)75(52(7)10-2)120-83(135)66(112-81(133)64(42-50(3)4)114-89(141)76(58)121)43-54-27-31-57(32-28-54)56-20-12-11-13-21-56/h9,11-13,20-21,27-34,50-52,58,60-71,74-76,123,125H,1,10,14-19,22-26,35-49H2,2-8H3,(H2,95,129)(H,108,124)(H,109,131)(H,110,130)(H,111,137)(H,112,133)(H,113,136)(H,114,141)(H,115,134)(H,116,140)(H,117,132)(H,118,139)(H,119,138)(H,120,135)(H,127,128)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)(H4,102,103,107)/t52-,58-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,74-,75-,76-/m0/s1
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| InChIKey |
NNJJOEPJCLFCOY-JPAHCMANSA-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