General Information of the Compound
| Compound ID |
CP0575491
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| Compound Name |
(2S)-N-[(2S)-1-[[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]amino]-5-[(N'-methylcarbamimidoyl)amino]-1-oxopentan-2-yl]-2-[[[(2S)-2-[[(2S)-3-hydroxy-2-[3-(1H-indol-3-yl)propanoylamino]propanoyl]amino]-3-phenylpropanoyl]amino]carbamoylamino]-4-methylpentanamide
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| Structure |
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| Formula |
C46H62N12O8
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| Molecular Weight |
911.078
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| Canonical SMILES |
CNC(=N)NCCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)NNC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)CCc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
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| InChI |
InChI=1S/C46H62N12O8/c1-28(2)23-36(42(63)53-34(19-12-22-50-45(48)49-3)41(62)54-35(40(47)61)24-29-13-6-4-7-14-29)56-46(66)58-57-44(65)37(25-30-15-8-5-9-16-30)55-43(64)38(27-59)52-39(60)21-20-31-26-51-33-18-11-10-17-32(31)33/h4-11,13-18,26,28,34-38,51,59H,12,19-25,27H2,1-3H3,(H2,47,61)(H,52,60)(H,53,63)(H,54,62)(H,55,64)(H,57,65)(H3,48,49,50)(H2,56,58,66)/t34-,35-,36-,37-,38-/m0/s1
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| InChIKey |
UWEUSMDFFNWBPP-LQWITFIISA-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