General Information of the Compound
| Compound ID |
CP0414744
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| Compound Name |
(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-acetamido-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]-6-aminohexanoyl]amino]acetyl]-N-[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C50H90N18O11
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| Molecular Weight |
1119.385
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(C)=O)C(N)=O
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| InChI |
InChI=1S/C50H90N18O11/c1-27(2)24-35(40(52)71)65-46(77)37-17-12-22-67(37)39(70)26-59-43(74)32(14-8-9-19-51)63-42(73)30(6)60-41(72)29(5)61-45(76)36(25-28(3)4)66-44(75)33(15-10-20-57-49(53)54)64-47(78)38-18-13-23-68(38)48(79)34(62-31(7)69)16-11-21-58-50(55)56/h27-30,32-38H,8-26,51H2,1-7H3,(H2,52,71)(H,59,74)(H,60,72)(H,61,76)(H,62,69)(H,63,73)(H,64,78)(H,65,77)(H,66,75)(H4,53,54,57)(H4,55,56,58)/t29-,30-,32-,33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
VYGSNLHHUQJLDW-GTUZEUGOSA-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