General Information of the Compound
| Compound ID |
CP0558425
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[2-[[(2S)-2-[[(2S)-4-amino-2-[[3-cyclohexyl-2-[[3-cyclohexyl-2-[2-[[(2S)-5-(diaminomethylideneamino)-2-(2-methylpropanoylamino)pentanoyl]amino]butanoylamino]propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-2-methylpropanoyl]amino]-3-hydroxybutanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-N-[(2S)-1-[(1-amino-3-cyclohexyl-1-oxopropan-2-yl)amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]pentanediamide
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| Structure |
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| Formula |
C76H136N24O16
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| Molecular Weight |
1642.076
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| Canonical SMILES |
CCC(NC(=O)[C@H](CCCNC(N)=N)NC(=O)C(C)C)C(=O)NC(CC1CCCCC1)C(=O)NC(CC1CCCCC1)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)NC(C)(C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NC(CC1CCCCC1)C(N)=O
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| InChI |
InChI=1S/C76H136N24O16/c1-9-47(89-63(107)48(90-61(105)42(4)5)28-19-33-86-73(80)81)62(106)96-54(38-45-24-15-11-16-25-45)67(111)97-55(39-46-26-17-12-18-27-46)68(112)98-56(40-58(78)103)69(113)95-53(36-41(2)3)70(114)100-76(7,8)72(116)99-59(43(6)101)71(115)93-50(30-21-35-88-75(84)85)64(108)92-51(31-32-57(77)102)66(110)91-49(29-20-34-87-74(82)83)65(109)94-52(60(79)104)37-44-22-13-10-14-23-44/h41-56,59,101H,9-40H2,1-8H3,(H2,77,102)(H2,78,103)(H2,79,104)(H,89,107)(H,90,105)(H,91,110)(H,92,108)(H,93,115)(H,94,109)(H,95,113)(H,96,106)(H,97,111)(H,98,112)(H,99,116)(H,100,114)(H4,80,81,86)(H4,82,83,87)(H4,84,85,88)/t43-,47?,48+,49+,50+,51+,52?,53+,54?,55?,56+,59+/m1/s1
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| InChIKey |
OVDVIYHYPDXCQW-LIODOGJDSA-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