General Information of the Compound
| Compound ID |
CP0523415
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-5-[[(2S,3S)-1-[[(2S,3S)-1-(carboxymethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C40H57N7O11
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| Molecular Weight |
811.934
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1ccc(O)cc1)[C@@H](C)CC)C(=O)NCC(O)=O
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| InChI |
InChI=1S/C40H57N7O11/c1-6-22(3)33(39(57)42-21-32(51)52)47-40(58)34(23(4)7-2)46-37(55)29(17-18-31(49)50)44-38(56)30(20-25-11-9-8-10-12-25)45-35(53)24(5)43-36(54)28(41)19-26-13-15-27(48)16-14-26/h8-16,22-24,28-30,33-34,48H,6-7,17-21,41H2,1-5H3,(H,42,57)(H,43,54)(H,44,56)(H,45,53)(H,46,55)(H,47,58)(H,49,50)(H,51,52)/t22-,23-,24-,28-,29-,30-,33-,34-/m0/s1
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| InChIKey |
STBPMVIZSUHXME-NTPKDUSHSA-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