General Information of the Compound
| Compound ID |
CP0468767
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| Compound Name |
N,N'-bis[(5S)-6-[(2-amino-2-oxoethyl)amino]-5-[[(2S)-1-[(4R,7S,10S,13S,16S)-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-6-oxohexyl]hexanediamide
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| Structure |
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| Formula |
C92H138N24O26S4
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| Molecular Weight |
2124.526
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCNC(=O)CCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C92H138N24O26S4/c1-5-49(3)77-89(139)107-57(29-31-67(93)119)81(131)109-61(43-69(95)121)83(133)111-63(47-145-143-39-33-75(127)103-59(85(135)113-77)41-51-21-25-53(117)26-22-51)91(141)115-37-13-17-65(115)87(137)105-55(79(129)101-45-71(97)123)15-9-11-35-99-73(125)19-7-8-20-74(126)100-36-12-10-16-56(80(130)102-46-72(98)124)106-88(138)66-18-14-38-116(66)92(142)64-48-146-144-40-34-76(128)104-60(42-52-23-27-54(118)28-24-52)86(136)114-78(50(4)6-2)90(140)108-58(30-32-68(94)120)82(132)110-62(44-70(96)122)84(134)112-64/h21-28,49-50,55-66,77-78,117-118H,5-20,29-48H2,1-4H3,(H2,93,119)(H2,94,120)(H2,95,121)(H2,96,122)(H2,97,123)(H2,98,124)(H,99,125)(H,100,126)(H,101,129)(H,102,130)(H,103,127)(H,104,128)(H,105,137)(H,106,138)(H,107,139)(H,108,140)(H,109,131)(H,110,132)(H,111,133)(H,112,134)(H,113,135)(H,114,136)/t49-,50-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,66-,77-,78-/m0/s1
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| InChIKey |
ODVRCXZXRFHFCN-LQXRHHPGSA-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