General Information of the Compound
| Compound ID |
CP0959346
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| Compound Name |
(3S)-4-[[(9R,13S,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51R,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-57-(4-carbamimidamidobutyl)-51-(carboxymethyl)-13-hydroxy-42-(1H-imidazol-4-ylmethyl)-54-(1H-indol-3-ylmethyl)-18,33,39-tris(2-methylpropyl)-4,10,16,19,22,25,31,34,37,40,43,49,52,55,58,65,68-heptadecaoxo-21-propan-2-yl-7,62,71-trithia-1,3,11,17,20,23,26,32,35,38,41,44,50,53,56,59,66-heptadecazahexacyclo[34.31.5.13,66.011,15.026,30.044,48]triheptacontan-9-yl]amino]-3-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-6-carbamimidamidohexanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C108H167N33O28S3
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| Molecular Weight |
2471.928
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@@H]2CSCCC(=O)N3CN(CN(C3)C(=O)CCSC[C@H](NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3C[C@@H](O)C[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N3CCC[C@H]3C(=O)N[C@@H](CC(C)C)C(=O)N2)C(=O)CCSC[C@@H](C(=O)N[C@@H](C)C(N)=O)NC(=O)[C@H](CCCCNC(=N)N)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C108H167N33O28S3/c1-54(2)35-67-92(155)130-73(39-61-45-116-50-120-61)104(167)139-30-17-24-79(139)101(164)129-72(43-86(149)150)95(158)125-70(38-60-44-119-64-20-12-11-19-63(60)64)94(157)123-66(22-14-16-29-118-108(114)115)91(154)132-75(98(161)121-59(10)88(111)151)47-170-32-25-82(144)136-51-137-53-138(52-136)84(146)27-34-172-49-77(134-96(159)71(42-85(147)148)126-90(153)65(122-89(152)58(9)109)21-13-15-28-117-107(112)113)106(169)141-46-62(142)40-80(141)102(165)128-69(37-56(5)6)97(160)135-87(57(7)8)103(166)131-74(41-81(110)143)105(168)140-31-18-23-78(140)100(163)127-68(36-55(3)4)93(156)133-76(99(162)124-67)48-171-33-26-83(137)145/h11-12,19-20,44-45,50,54-59,62,65-80,87,119,142H,13-18,21-43,46-49,51-53,109H2,1-10H3,(H2,110,143)(H2,111,151)(H,116,120)(H,121,161)(H,122,152)(H,123,157)(H,124,162)(H,125,158)(H,126,153)(H,127,163)(H,128,165)(H,129,164)(H,130,155)(H,131,166)(H,132,154)(H,133,156)(H,134,159)(H,135,160)(H,147,148)(H,149,150)(H4,112,113,117)(H4,114,115,118)/t58-,59-,62-,65-,66-,67-,68-,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,87-/m0/s1
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| InChIKey |
MBUYKWCILMRLOJ-UTFVREHKSA-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