General Information of the Compound
| Compound ID |
CP0222936
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| Compound Name |
(2S)-2-[[(E,2R)-5-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-2-benzylpent-3-enoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C29H38N4O6
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| Molecular Weight |
538.645
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)\C=C\CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(O)=O
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| InChI |
InChI=1S/C29H38N4O6/c1-19(2)15-25(29(38)39)33-27(36)22(16-20-7-4-3-5-8-20)9-6-14-31-26(35)18-32-28(37)24(30)17-21-10-12-23(34)13-11-21/h3-13,19,22,24-25,34H,14-18,30H2,1-2H3,(H,31,35)(H,32,37)(H,33,36)(H,38,39)/b9-6+/t22-,24-,25-/m0/s1
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| InChIKey |
AFTUPWIMZJVSAD-XCSXSTNHSA-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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