General Information of the Compound
| Compound ID |
CP0559199
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| Compound Name |
2-[(1R,4R,7S,10S,13S,19S,22S,25S,28S,31S,34R,43S,46S,49S,55S,58S,64S)-4,10-bis(4-aminobutyl)-34,64-dibenzyl-22-[(2S)-butan-2-yl]-19,25,28,49-tetrakis(3-carbamimidamidopropyl)-43-[(4-hydroxyphenyl)methyl]-7,31-bis(2-methylpropyl)-3,6,9,12,18,21,24,27,30,33,36,39,42,45,48,51,54,57,63,66-icosaoxo-68,69-dithia-2,5,8,11,17,20,23,26,29,32,35,38,41,44,47,50,53,56,62,65-icosazatetracyclo[44.20.4.013,17.058,62]heptacontan-55-yl]acetic acid
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| Structure |
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| Formula |
C107H168N34O23S2
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| Molecular Weight |
2362.87
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc2ccccc2)NC(=O)CNC(=O)CNC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H]2CSSC[C@H](NC(=O)[C@@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCCN)NC(=O)[C@@H]3CCCN3C(=O)[C@H](CCCNC(N)=N)NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2
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| InChI |
InChI=1S/C107H168N34O23S2/c1-7-61(6)86-101(162)131-71(33-21-45-121-107(116)117)102(163)140-46-22-34-80(140)99(160)130-68(29-15-17-41-109)91(152)132-72(48-59(2)3)94(155)128-67(28-14-16-40-108)92(153)138-79-58-166-165-57-78(137-89(150)66(30-18-42-118-104(110)111)125-84(145)56-124-88(149)76(53-85(146)147)135-100(161)81-35-23-47-141(81)103(164)77(136-98(79)159)52-63-26-12-9-13-27-63)97(158)134-74(51-64-36-38-65(142)39-37-64)87(148)123-54-82(143)122-55-83(144)126-75(50-62-24-10-8-11-25-62)96(157)133-73(49-60(4)5)95(156)129-69(31-19-43-119-105(112)113)90(151)127-70(93(154)139-86)32-20-44-120-106(114)115/h8-13,24-27,36-39,59-61,66-81,86,142H,7,14-23,28-35,40-58,108-109H2,1-6H3,(H,122,143)(H,123,148)(H,124,149)(H,125,145)(H,126,144)(H,127,151)(H,128,155)(H,129,156)(H,130,160)(H,131,162)(H,132,152)(H,133,157)(H,134,158)(H,135,161)(H,136,159)(H,137,150)(H,138,153)(H,139,154)(H,146,147)(H4,110,111,118)(H4,112,113,119)(H4,114,115,120)(H4,116,117,121)/t61-,66-,67+,68-,69-,70-,71-,72-,73-,74-,75+,76-,77-,78+,79-,80-,81-,86-/m0/s1
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| InChIKey |
FQZQZFVWNUMXKJ-CXXIJZQZSA-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