General Information of the Compound
| Compound ID |
CP0435142
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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-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 |
C48H71N13O9
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| Molecular Weight |
974.178
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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(N)=O
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| InChI |
InChI=1S/C48H71N13O9/c1-5-6-17-32(49)42(65)60-40(28(4)62)47(70)61-22-13-20-37(61)46(69)58-35(23-29-14-8-7-9-15-29)44(67)57-36(24-30-25-54-33-18-11-10-16-31(30)33)45(68)56-34(19-12-21-53-48(51)52)43(66)55-26-38(63)59-39(27(2)3)41(50)64/h7-11,14-16,18,25,27-28,32,34-37,39-40,54,62H,5-6,12-13,17,19-24,26,49H2,1-4H3,(H2,50,64)(H,55,66)(H,56,68)(H,57,67)(H,58,69)(H,59,63)(H,60,65)(H4,51,52,53)/t28-,32+,34+,35+,36+,37+,39+,40+/m1/s1
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| InChIKey |
GQXZJFNVCYJOQO-LGNNFVNUSA-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