General Information of the Compound
| Compound ID |
CP0420278
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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]decanediamide
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| Structure |
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| Formula |
C96H146N24O26S4
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| Molecular Weight |
2180.634
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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)CCCCCCCCC(=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/C96H146N24O26S4/c1-5-53(3)81-93(143)111-61(33-35-71(97)123)85(135)113-65(47-73(99)125)87(137)115-67(51-149-147-43-37-79(131)107-63(89(139)117-81)45-55-25-29-57(121)30-26-55)95(145)119-41-17-21-69(119)91(141)109-59(83(133)105-49-75(101)127)19-13-15-39-103-77(129)23-11-9-7-8-10-12-24-78(130)104-40-16-14-20-60(84(134)106-50-76(102)128)110-92(142)70-22-18-42-120(70)96(146)68-52-150-148-44-38-80(132)108-64(46-56-27-31-58(122)32-28-56)90(140)118-82(54(4)6-2)94(144)112-62(34-36-72(98)124)86(136)114-66(48-74(100)126)88(138)116-68/h25-32,53-54,59-70,81-82,121-122H,5-24,33-52H2,1-4H3,(H2,97,123)(H2,98,124)(H2,99,125)(H2,100,126)(H2,101,127)(H2,102,128)(H,103,129)(H,104,130)(H,105,133)(H,106,134)(H,107,131)(H,108,132)(H,109,141)(H,110,142)(H,111,143)(H,112,144)(H,113,135)(H,114,136)(H,115,137)(H,116,138)(H,117,139)(H,118,140)/t53-,54-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,81-,82-/m0/s1
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| InChIKey |
JTYYTRAVGLFARZ-KOFKWYMHSA-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