General Information of the Compound
| Compound ID |
CP0559841
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| Compound Name |
(2S)-2-[[(6S,9S,12R,17R,20S,23S,26S,29S,32S)-12-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-29-[(2S)-butan-2-yl]-26-[(1R)-1-hydroxyethyl]-9-(1H-imidazol-5-ylmethyl)-6-(2-methylsulfanylethyl)-23-(naphthalen-1-ylmethyl)-2,5,8,11,19,22,25,28,31-nonaoxo-20-propan-2-yl-14,15-dithia-1,4,7,10,18,21,24,27,30-nonazabicyclo[30.3.0]pentatriacontane-17-carbonyl]amino]-N-[2-[[(2S)-1-[[(2S)-5-carbamimidamido-1-[[2-[[(2S)-1,6-diamino-1-oxohexan-2-yl]amino]-2-oxoethyl]-methylamino]-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]-N-methylpentanediamide
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| Structure |
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| Formula |
C105H161N29O25S3
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| Molecular Weight |
2325.822
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)[C@H](CCSC)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc2cccc3ccccc23)NC(=O)[C@@H](NC1=O)[C@@H](C)O)C(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)CC(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)CC(=O)N[C@@H](CCCCN)C(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)CNC(C)=O
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| InChI |
InChI=1S/C105H161N29O25S3/c1-15-58(8)87-101(156)131-88(60(10)135)102(157)126-75(44-64-25-20-24-63-23-16-17-26-67(63)64)96(151)129-86(57(6)7)100(155)128-78(97(152)123-71(34-35-80(107)138)104(159)133(13)51-84(142)120-73(42-56(4)5)93(148)122-70(28-21-38-112-105(109)110)103(158)132(12)50-83(141)118-68(89(108)144)27-18-19-37-106)53-162-161-52-77(98(153)125-76(45-65-46-111-54-116-65)95(150)121-69(36-40-160-14)91(146)115-49-85(143)134-39-22-29-79(134)99(154)130-87)127-90(145)59(9)117-92(147)74(43-62-30-32-66(137)33-31-62)124-94(149)72(41-55(2)3)119-82(140)48-114-81(139)47-113-61(11)136/h16-17,20,23-26,30-33,46,54-60,68-79,86-88,135,137H,15,18-19,21-22,27-29,34-45,47-53,106H2,1-14H3,(H2,107,138)(H2,108,144)(H,111,116)(H,113,136)(H,114,139)(H,115,146)(H,117,147)(H,118,141)(H,119,140)(H,120,142)(H,121,150)(H,122,148)(H,123,152)(H,124,149)(H,125,153)(H,126,157)(H,127,145)(H,128,155)(H,129,151)(H,130,154)(H,131,156)(H4,109,110,112)/t58-,59-,60+,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,79-,86-,87-,88-/m0/s1
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| InChIKey |
KHPJXXKOLMERFI-AUBGXQRDSA-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