General Information of the Compound
| Compound ID |
CP0484341
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-(propanoylamino)pentanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C45H70F6N12O13
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| Molecular Weight |
1101.114
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)CC)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C41H68N12O9.2C2HF3O2/c1-6-24(5)33(37(59)51-30(39(61)62)21-23(3)4)52-35(57)29(22-25-14-16-26(54)17-15-25)50-36(58)31-13-10-20-53(31)38(60)28(12-9-19-47-41(44)45)49-34(56)27(48-32(55)7-2)11-8-18-46-40(42)43;2*3-2(4,5)1(6)7/h14-17,23-24,27-31,33,54H,6-13,18-22H2,1-5H3,(H,48,55)(H,49,56)(H,50,58)(H,51,59)(H,52,57)(H,61,62)(H4,42,43,46)(H4,44,45,47);2*(H,6,7)/t24-,27-,28-,29-,30-,31-,33-;;/m0../s1
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| InChIKey |
PMELDLGCQWNZCA-PLCAJSEJSA-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