General Information of the Compound
| Compound ID |
CP0578355
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| Compound Name |
(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-N-[5-[[5-[[5-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-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]-2-oxoethyl]amino]-5-oxopentyl]amino]-5-oxopentyl]amino]-5-oxopentyl]hexanamide
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| Structure |
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| Formula |
C72H116N20O15
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| Molecular Weight |
1501.845
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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)CNC(=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](C)C(N)=O
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| InChI |
InChI=1S/C72H116N20O15/c1-42(2)35-55(70(106)92-56(36-43(3)4)69(105)85-44(5)63(75)99)89-62(98)41-84-64(100)45(6)86-65(101)46(7)87-68(104)54(22-18-34-81-72(76)77)88-61(97)40-83-60(96)25-12-16-32-79-58(94)23-11-15-31-78-59(95)24-13-17-33-80-67(103)53(21-10-14-30-73)90-71(107)57(37-47-26-28-49(93)29-27-47)91-66(102)51(74)38-48-39-82-52-20-9-8-19-50(48)52/h8-9,19-20,26-29,39,42-46,51,53-57,82,93H,10-18,21-25,30-38,40-41,73-74H2,1-7H3,(H2,75,99)(H,78,95)(H,79,94)(H,80,103)(H,83,96)(H,84,100)(H,85,105)(H,86,101)(H,87,104)(H,88,97)(H,89,98)(H,90,107)(H,91,102)(H,92,106)(H4,76,77,81)/t44-,45-,46-,51-,53-,54-,55-,56-,57-/m0/s1
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| InChIKey |
YNHKFPIEMJFENE-PSHLATPDSA-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