General Information of the Compound
| Compound ID |
CP0535785
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| Compound Name |
(2S)-1-[(2S,3R)-2-[[(2S)-2-aminohexanoyl]amino]-3-hydroxybutanoyl]-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C57H87N15O12
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| Molecular Weight |
1174.416
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)NCC(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(N)=O
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| InChI |
InChI=1S/C57H87N15O12/c1-7-8-19-37(58)49(77)71-47(33(6)74)56(84)72-24-15-22-44(72)54(82)68-41(26-34-16-10-9-11-17-34)51(79)67-42(27-35-28-63-38-20-13-12-18-36(35)38)52(80)65-39(21-14-23-62-57(60)61)50(78)64-29-45(75)70-46(32(4)5)55(83)69-43(30-73)53(81)66-40(48(59)76)25-31(2)3/h9-13,16-18,20,28,31-33,37,39-44,46-47,63,73-74H,7-8,14-15,19,21-27,29-30,58H2,1-6H3,(H2,59,76)(H,64,78)(H,65,80)(H,66,81)(H,67,79)(H,68,82)(H,69,83)(H,70,75)(H,71,77)(H4,60,61,62)/t33-,37+,39+,40+,41+,42+,43+,44+,46+,47+/m1/s1
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| InChIKey |
STCRGMIJDLIQKQ-VIMJWYMSSA-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