General Information of the Compound
| Compound ID |
CP0453017
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| Compound Name |
(2S)-2-amino-3-[4-[4-[(2S)-2-amino-3-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-6-amino-1-[[(2S,3R)-1-(carboxymethylamino)-1-oxo-3-phenylmethoxybutan-2-yl]amino]-1-oxohexan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]phenyl]propanoic acid
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| Synonyms |
Bip-tyr-ala-pro-lys-thr(obzl)-gly
CHEMBL277108
bip-tyr-ala-pro-lys-thr(obzl)-gly
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| Structure |
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| Formula |
C54H69N9O12
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| Molecular Weight |
1036.197
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| Canonical SMILES |
C[C@@H](OCc1ccccc1)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H]1CCCN1C(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)Cc1ccc(cc1)-c1ccc(C[C@H](N)C(O)=O)cc1)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C54H69N9O12/c1-32(53(72)63-26-8-12-45(63)51(70)60-43(11-6-7-25-55)49(68)62-47(52(71)58-30-46(65)66)33(2)75-31-37-9-4-3-5-10-37)59-50(69)44(29-36-17-23-40(64)24-18-36)61-48(67)41(56)27-34-13-19-38(20-14-34)39-21-15-35(16-22-39)28-42(57)54(73)74/h3-5,9-10,13-24,32-33,41-45,47,64H,6-8,11-12,25-31,55-57H2,1-2H3,(H,58,71)(H,59,69)(H,60,70)(H,61,67)(H,62,68)(H,65,66)(H,73,74)/t32-,33+,41-,42-,43-,44-,45-,47-/m0/s1
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| InChIKey |
WWXCYGORDIEWIZ-YAXCISKESA-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