General Information of the Compound
| Compound ID |
CP0874928
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| Compound Name |
4-{2-[2-(4-{2-[2-(2-Amino-4-carboxy-butyrylamino)-propionylamino]-3-carbamoyl-propionylamino}-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-butyrylamino]-propionylamino}-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid (NH2-Glu-Ala-Asn-Sta-Val-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C42H65N9O15
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| Molecular Weight |
936.03
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)CCC(=O)O)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/C42H65N9O15/c1-20(2)16-27(48-40(63)28(18-31(44)53)49-37(60)22(5)45-38(61)25(43)12-14-33(55)56)30(52)19-32(54)51-35(21(3)4)41(64)46-23(6)36(59)47-26(13-15-34(57)58)39(62)50-29(42(65)66)17-24-10-8-7-9-11-24/h7-11,20-23,25-30,35,52H,12-19,43H2,1-6H3,(H2,44,53)(H,45,61)(H,46,64)(H,47,59)(H,48,63)(H,49,60)(H,50,62)(H,51,54)(H,55,56)(H,57,58)(H,65,66)/t22-,23-,25-,26-,27-,28-,29-,30?,35-/m0/s1
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| InChIKey |
HJPVPUJHAOBTLW-ZQOLTEMSSA-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