General Information of the Compound
| Compound ID |
CP0846898
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| Compound Name |
4-{2-[2-(4-{2-[2-(2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-carbamoyl-propionylamino}-3-hydroxy-6-methyl-heptanoylamino)-3-methyl-butyrylamino]-propionylamino}-4-(1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid (NH2-Glu-Val-Asn-Sta-Val-Ala-Glu-Phe-COOH)
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| Structure |
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| Formula |
C44H69N9O15
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| Molecular Weight |
964.084
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](NC(=O)[C@@H](N)CCC(=O)O)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/C44H69N9O15/c1-21(2)17-28(49-41(64)29(19-32(46)55)50-43(66)37(23(5)6)53-39(62)26(45)13-15-34(57)58)31(54)20-33(56)52-36(22(3)4)42(65)47-24(7)38(61)48-27(14-16-35(59)60)40(63)51-30(44(67)68)18-25-11-9-8-10-12-25/h8-12,21-24,26-31,36-37,54H,13-20,45H2,1-7H3,(H2,46,55)(H,47,65)(H,48,61)(H,49,64)(H,50,66)(H,51,63)(H,52,56)(H,53,62)(H,57,58)(H,59,60)(H,67,68)/t24-,26-,27-,28-,29-,30-,31?,36-,37-/m0/s1
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| InChIKey |
JKPIGOLCXAOIJV-HQGIIPQGSA-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