General Information of the Compound
| Compound ID |
CP0545498
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| Compound Name |
(2S)-6-amino-N-[5-[[5-[[5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-hydroxy-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanamide
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| Structure |
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| Formula |
C73H118N20O16
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| Molecular Weight |
1531.871
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)CNC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)CCCCNC(=O)CCCCNC(=O)CCCCNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(N)=O
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| InChI |
InChI=1S/C73H118N20O16/c1-42(2)35-55(70(107)92-56(36-43(3)4)71(108)93-58(41-94)63(76)100)88-62(99)40-84-64(101)44(5)86-65(102)46(7)87-69(106)54(22-18-34-82-73(77)78)89-66(103)45(6)85-61(98)25-13-16-32-80-59(96)23-11-15-31-79-60(97)24-12-17-33-81-68(105)53(21-10-14-30-74)90-72(109)57(37-47-26-28-49(95)29-27-47)91-67(104)51(75)38-48-39-83-52-20-9-8-19-50(48)52/h8-9,19-20,26-29,39,42-46,51,53-58,83,94-95H,10-18,21-25,30-38,40-41,74-75H2,1-7H3,(H2,76,100)(H,79,97)(H,80,96)(H,81,105)(H,84,101)(H,85,98)(H,86,102)(H,87,106)(H,88,99)(H,89,103)(H,90,109)(H,91,104)(H,92,107)(H,93,108)(H4,77,78,82)/t44-,45-,46-,51-,53-,54-,55-,56-,57-,58-/m0/s1
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| InChIKey |
JBYKRGPAKJPACX-JSXOOGAKSA-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