General Information of the Compound
| Compound ID |
CP0867451
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| Compound Name |
(3S)-4-[[(9R,15S,18S,21S,24S,30S,33S,36R,39S,42S,48S,51S,54S,57S,60R)-24-(2-amino-2-oxoethyl)-60-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]-51-(carboxymethyl)-57-[(1R)-1-hydroxyethyl]-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 |
C104H158N30O28S3
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| Molecular Weight |
2372.791
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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]([C@@H](C)O)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/C104H158N30O28S3/c1-51(2)34-63-88(147)122-69(38-59-43-110-47-113-59)101(160)132-28-15-22-75(132)98(157)121-68(41-82(142)143)90(149)117-66(37-58-42-112-61-19-13-12-18-60(58)61)93(152)128-84(57(11)135)100(159)125-71(94(153)114-56(10)85(107)144)44-163-31-24-78(137)129-48-130-50-131(49-129)80(139)26-33-165-46-73(126-91(150)67(40-81(140)141)118-87(146)62(115-86(145)55(9)105)20-14-27-111-104(108)109)103(162)134-30-17-23-76(134)97(156)120-65(36-53(5)6)92(151)127-83(54(7)8)99(158)123-70(39-77(106)136)102(161)133-29-16-21-74(133)96(155)119-64(35-52(3)4)89(148)124-72(95(154)116-63)45-164-32-25-79(130)138/h12-13,18-19,42-43,47,51-57,62-76,83-84,112,135H,14-17,20-41,44-46,48-50,105H2,1-11H3,(H2,106,136)(H2,107,144)(H,110,113)(H,114,153)(H,115,145)(H,116,154)(H,117,149)(H,118,146)(H,119,155)(H,120,156)(H,121,157)(H,122,147)(H,123,158)(H,124,148)(H,125,159)(H,126,150)(H,127,151)(H,128,152)(H,140,141)(H,142,143)(H4,108,109,111)/t55-,56-,57+,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,83-,84-/m0/s1
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| InChIKey |
SUKQBHRYEGBQMC-QAMXRMFNSA-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