General Information of the Compound
| Compound ID |
CP0872678
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| Compound Name |
(S)-2-((2S,5S,8S,11R)-2-((1H-indol-3-yl)methyl)-8-(2-amino-2-oxoethyl)-5-((R)-1-hydroxyethyl)-11-(2-mercaptopropan-2-yl)-4,7,10,13-tetraoxo-3,6,9,12-tetraazatetradecanamido)-N1-((3S,6S,9S,15S,18S,21R)-9-(4-acetamidobutyl)-1-amino-6-(2-amino-2-oxoethyl)-3-carbamoyl-22-mercapto-18-(4-methoxybenzyl)-12,12,22-trimethyl-15-(naphthalen-2-ylmethyl)-1,5,8,11,14,17,20-heptaoxo-4,7,10,13,16,19-hexaazatricosan-21-yl)pentanediamide
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| Structure |
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| Formula |
C79H109N19O20S2
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| Molecular Weight |
1708.988
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)NC(C)(C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)cc1
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| InChI |
InChI=1S/C79H109N19O20S2/c1-39(99)62(96-71(112)57(37-61(83)105)94-74(115)63(78(6,7)119)87-41(3)101)73(114)92-55(34-46-38-86-49-20-14-13-19-48(46)49)69(110)88-51(28-29-58(80)102)67(108)97-64(79(8,9)120)75(116)93-53(32-42-23-26-47(118-10)27-24-42)68(109)90-54(33-43-22-25-44-17-11-12-18-45(44)31-43)72(113)98-77(4,5)76(117)95-50(21-15-16-30-85-40(2)100)66(107)91-56(36-60(82)104)70(111)89-52(65(84)106)35-59(81)103/h11-14,17-20,22-27,31,38-39,50-57,62-64,86,99,119-120H,15-16,21,28-30,32-37H2,1-10H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,105)(H2,84,106)(H,85,100)(H,87,101)(H,88,110)(H,89,111)(H,90,109)(H,91,107)(H,92,114)(H,93,116)(H,94,115)(H,95,117)(H,96,112)(H,97,108)(H,98,113)/t39-,50+,51+,52+,53+,54+,55+,56+,57+,62+,63-,64-/m1/s1
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| InChIKey |
LVSHRJKMOOCPHO-BSBAFUCUSA-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