General Information of the Compound
| Compound ID |
CP0919438
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| Compound Name |
4-[2-(2-{4-[2-(2-Amino-3-methyl-butyrylamino)-3-carbamoyl-propionylamino]-3-hydroxy-6-methyl-heptanoylamino}-3-methyl-butyrylamino)-propionylamino]-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid (NH2-Val-Asn-Sta-Val-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C39H62N8O12
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| Molecular Weight |
834.969
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)C(C)C)C(O)CC(=O)N[C@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C39H62N8O12/c1-19(2)15-25(44-36(55)26(17-29(40)49)45-37(56)32(41)20(3)4)28(48)18-30(50)47-33(21(5)6)38(57)42-22(7)34(53)43-24(13-14-31(51)52)35(54)46-27(39(58)59)16-23-11-9-8-10-12-23/h8-12,19-22,24-28,32-33,48H,13-18,41H2,1-7H3,(H2,40,49)(H,42,57)(H,43,53)(H,44,55)(H,45,56)(H,46,54)(H,47,50)(H,51,52)(H,58,59)/t22-,24-,25-,26-,27-,28?,32-,33-/m0/s1
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| InChIKey |
JEJHICBBMUGNFZ-KELSSNMJSA-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