General Information of the Compound
| Compound ID |
CP0409476
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| Compound Name |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-(2,2-dimethylbutanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
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| Synonyms |
2,2-diMeBut-RYYRIK-NH2
CHEMBL403588
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| Structure |
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| Formula |
C48H78N14O8
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| Molecular Weight |
979.242
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCCN=C(N)N)NC(=O)C(C)(C)CC)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C48H78N14O8/c1-6-29(3)38(44(69)57-33(39(50)64)17-11-12-24-49)62-41(66)34(18-13-25-55-46(51)52)58-42(67)37(28-31-20-22-32(63)23-21-31)60-43(68)36(27-30-15-9-8-10-16-30)59-40(65)35(19-14-26-56-47(53)54)61-45(70)48(4,5)7-2/h8-10,15-16,20-23,29,33-38,63H,6-7,11-14,17-19,24-28,49H2,1-5H3,(H2,50,64)(H,57,69)(H,58,67)(H,59,65)(H,60,68)(H,61,70)(H,62,66)(H4,51,52,55)(H4,53,54,56)/t29-,33-,34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
JOZALXQUIMQHHA-AVTNSMPVSA-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
Clinical Information about the Compound