General Information of the Compound
| Compound ID |
CP0535370
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| Compound Name |
(S)-5-{(S)-2-[(S)-2-((S)-2-Amino-4-carboxy-butyrylamino)-3-methyl-butyrylamino]-3-(S)-carbamoyl-1-(S)-oxo-propylamino}-6-cyclohexyl-4-hydroxy-2-(1-hydroxy-1-methyl-ethyl)-hexanoic acid(R)-4-((R)-2-Amino-propionylamino)-4-((R)-1-carboxy-2-phenyl-ethylcarbamoyl)-butyric acid
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| Structure |
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| Formula |
C46H72N8O15
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| Molecular Weight |
977.123
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| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@@H](N)CCC(O)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC1CCCCC1)[C@@H](O)C[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)O
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| InChI |
InChI=1S/C46H72N8O15/c1-24(2)38(54-41(63)29(47)16-18-36(57)58)44(66)52-32(23-35(48)56)43(65)51-31(20-26-12-8-6-9-13-26)34(55)22-28(46(4,5)69)40(62)49-25(3)39(61)50-30(17-19-37(59)60)42(64)53-33(45(67)68)21-27-14-10-7-11-15-27/h7,10-11,14-15,24-26,28-34,38,55,69H,6,8-9,12-13,16-23,47H2,1-5H3,(H2,48,56)(H,49,62)(H,50,61)(H,51,65)(H,52,66)(H,53,64)(H,54,63)(H,57,58)(H,59,60)(H,67,68)/t25-,28-,29+,30-,31+,32+,33-,34+,38+/m1/s1
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| InChIKey |
AMTGOMSZZWMQTI-GACBUXOZSA-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