General Information of the Compound
| Compound ID |
CP0579504
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| Compound Name |
(9R,12S,15S,18S,24S,27S,30S,33S,36S,39S,42R,45R,48S,51S,57S)-57-acetamido-33-(2-amino-2-oxoethyl)-15-[(2S)-butan-2-yl]-36-(4-carbamimidamidobutyl)-45-(carboxymethyl)-24-[(1R)-1-hydroxyethyl]-27-(hydroxymethyl)-12,30-bis(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-48-(pyridin-2-ylmethyl)-20-oxa-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-carboxylic acid
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| Structure |
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| Formula |
C95H131N25O26S4
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| Molecular Weight |
2167.51
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2COCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCCCNC(N)=N)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](Cc3ccccn3)C(=O)N[C@H](CC(O)=O)C(=O)N2)C(=O)CCSC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(O)=O)[C@@H](C)O
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| InChI |
InChI=1S/C95H131N25O26S4/c1-6-50(2)78-91(141)110-63(35-54-40-102-59-20-10-8-18-57(54)59)83(133)113-70(94(144)145)45-150-33-26-76(127)118-47-116-46-117(48-118)75(126)25-32-149-44-69(103-52(4)123)92(142)119-29-15-22-71(119)89(139)109-64(36-55-16-11-13-27-99-55)84(134)108-66(38-77(128)129)86(136)112-68(43-148-31-24-74(116)125)88(138)105-61(23-30-147-5)81(131)104-60(21-12-14-28-100-95(97)98)80(130)107-65(37-73(96)124)85(135)106-62(34-53-39-101-58-19-9-7-17-56(53)58)82(132)111-67(41-121)87(137)115-79(51(3)122)93(143)120-49-146-42-72(120)90(140)114-78/h7-11,13,16-20,27,39-40,50-51,60-72,78-79,101-102,121-122H,6,12,14-15,21-26,28-38,41-49H2,1-5H3,(H2,96,124)(H,103,123)(H,104,131)(H,105,138)(H,106,135)(H,107,130)(H,108,134)(H,109,139)(H,110,141)(H,111,132)(H,112,136)(H,113,133)(H,114,140)(H,115,137)(H,128,129)(H,144,145)(H4,97,98,100)/t50-,51+,60-,61-,62-,63-,64-,65-,66+,67-,68-,69+,70-,71-,72-,78-,79-/m0/s1
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| InChIKey |
NLVKUOBALZRIBS-HSHQBRGVSA-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