General Information of the Compound
| Compound ID |
CP0451862
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| Compound Name |
(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-[4-[4-[(2S)-2-amino-2-carboxyethyl]phenyl]phenyl]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
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| Synonyms |
Bip-tyr-thr-pro-lys-thr
CHEMBL379496
bip-tyr-thr-pro-lys-thr
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| Structure |
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| Formula |
C46H62N8O12
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| Molecular Weight |
919.046
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| Canonical SMILES |
C[C@@H](O)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(cc1)-c1ccc(C[C@H](N)C(O)=O)cc1)[C@@H](C)O)C(O)=O
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| InChI |
InChI=1S/C46H62N8O12/c1-25(55)38(44(62)54-21-5-7-37(54)43(61)50-35(6-3-4-20-47)41(59)53-39(26(2)56)46(65)66)52-42(60)36(24-29-12-18-32(57)19-13-29)51-40(58)33(48)22-27-8-14-30(15-9-27)31-16-10-28(11-17-31)23-34(49)45(63)64/h8-19,25-26,33-39,55-57H,3-7,20-24,47-49H2,1-2H3,(H,50,61)(H,51,58)(H,52,60)(H,53,59)(H,63,64)(H,65,66)/t25-,26-,33+,34+,35+,36+,37+,38+,39+/m1/s1
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| InChIKey |
IBJQKBDBQJHDOQ-KOXSSGOCSA-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