General Information of the Compound
| Compound ID |
CP0579691
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| Compound Name |
(2S)-2-[[(2S,3R)-2-[[(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,48S,51S,57S)-57-acetamido-36-(4-aminobutyl)-33-(2-amino-2-oxoethyl)-48-benzyl-15-[(2S)-butan-2-yl]-27-(hydroxymethyl)-12,24,30-tris(1H-indol-3-ylmethyl)-39-(2-methylsulfanylethyl)-4,11,14,17,23,26,29,32,35,38,41,44,47,50,56,62,65-heptadecaoxo-7,59,68-trithia-1,3,10,13,16,22,25,28,31,34,37,40,43,46,49,55,63-heptadecazapentacyclo[40.22.5.13,63.018,22.051,55]heptacontane-9-carbonyl]amino]-3-hydroxybutanoyl]amino]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]butanediamide
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| Structure |
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| Formula |
C115H159N29O26S4
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| Molecular Weight |
2491.982
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCSC)NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@@H](NC(C)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](Cc3ccccc3)C(=O)NCC(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C115H159N29O26S4/c1-6-63(2)97-112(167)133-81(48-68-53-122-74-28-14-11-25-71(68)74)104(159)137-87(109(164)139-98(64(3)146)113(168)134-83(51-92(119)149)105(160)127-76(99(120)154)30-16-18-38-116)58-173-44-36-95(152)141-60-140-61-142(62-141)96(153)37-45-174-59-88(125-65(4)147)115(170)144-41-20-32-89(144)110(165)132-79(46-66-22-8-7-9-23-66)100(155)124-55-93(150)126-86(57-172-43-35-94(140)151)108(163)129-78(34-42-171-5)102(157)128-77(31-17-19-39-117)101(156)131-82(50-91(118)148)106(161)130-80(47-67-52-121-73-27-13-10-24-70(67)73)103(158)136-85(56-145)107(162)135-84(49-69-54-123-75-29-15-12-26-72(69)75)114(169)143-40-21-33-90(143)111(166)138-97/h7-15,22-29,52-54,63-64,76-90,97-98,121-123,145-146H,6,16-21,30-51,55-62,116-117H2,1-5H3,(H2,118,148)(H2,119,149)(H2,120,154)(H,124,155)(H,125,147)(H,126,150)(H,127,160)(H,128,157)(H,129,163)(H,130,161)(H,131,156)(H,132,165)(H,133,167)(H,134,168)(H,135,162)(H,136,158)(H,137,159)(H,138,166)(H,139,164)/t63-,64+,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88+,89-,90-,97-,98-/m0/s1
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| InChIKey |
ZRNPGYPEHVEVCU-VEMJZKTMSA-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