General Information of the Compound
| Compound ID |
CP0454314
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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-methylpropanoylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
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| Synonyms |
CHEMBL436852
IsoBu-RYYRIK-NH2
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| Structure |
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| Formula |
C46H74N14O8
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| Molecular Weight |
951.188
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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)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C46H74N14O8/c1-5-28(4)37(44(68)55-32(38(48)62)15-9-10-22-47)60-41(65)34(17-12-24-54-46(51)52)57-42(66)36(26-30-18-20-31(61)21-19-30)59-43(67)35(25-29-13-7-6-8-14-29)58-40(64)33(56-39(63)27(2)3)16-11-23-53-45(49)50/h6-8,13-14,18-21,27-28,32-37,61H,5,9-12,15-17,22-26,47H2,1-4H3,(H2,48,62)(H,55,68)(H,56,63)(H,57,66)(H,58,64)(H,59,67)(H,60,65)(H4,49,50,53)(H4,51,52,54)/t28-,32-,33-,34-,35-,36-,37-/m0/s1
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| InChIKey |
WWFAEBUHIGIWNK-KHLMYIKTSA-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