General Information of the Compound
| Compound ID |
CP0878649
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-57-(4-carbamimidamidobutyl)-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]-5-carbamimidamidopentanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C105H163N33O25S3
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| Molecular Weight |
2383.866
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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](CCCNC(=N)N)NC(=O)[C@H](C)N)C(=O)N3CCC[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)CNC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C105H163N33O25S3/c1-54(2)37-66-90(150)127-71(41-61-45-113-50-118-61)101(161)136-31-16-23-76(136)97(157)117-46-80(140)120-69(40-60-44-116-63-20-12-11-19-62(60)63)92(152)122-64(21-13-14-29-114-104(109)110)89(149)129-73(95(155)119-59(10)86(108)146)47-164-34-26-81(141)133-51-134-53-135(52-133)83(143)28-36-166-49-75(131-93(153)70(43-84(144)145)124-88(148)65(121-87(147)58(9)106)22-15-30-115-105(111)112)103(163)138-33-18-25-78(138)99(159)126-68(39-56(5)6)94(154)132-85(57(7)8)100(160)128-72(42-79(107)139)102(162)137-32-17-24-77(137)98(158)125-67(38-55(3)4)91(151)130-74(96(156)123-66)48-165-35-27-82(134)142/h11-12,19-20,44-45,50,54-59,64-78,85,116H,13-18,21-43,46-49,51-53,106H2,1-10H3,(H2,107,139)(H2,108,146)(H,113,118)(H,117,157)(H,119,155)(H,120,140)(H,121,147)(H,122,152)(H,123,156)(H,124,148)(H,125,158)(H,126,159)(H,127,150)(H,128,160)(H,129,149)(H,130,151)(H,131,153)(H,132,154)(H,144,145)(H4,109,110,114)(H4,111,112,115)/t58-,59-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-,78-,85-/m0/s1
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| InChIKey |
OTYAAIZPHKUZPZ-LRNNAOLBSA-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