General Information of the Compound
| Compound ID |
CP0423088
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| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-benzamido-4-(4-nitro-2,1,3-benzoxadiazol-7-yl)butanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]-N-[(2S)-1-amino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C56H65N13O11
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| Molecular Weight |
1096.216
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)c1ccc([N+]([O-])=O)c2nonc12)NC(=O)c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C56H65N13O11/c1-3-4-20-40(49(58)70)61-54(75)45-22-13-26-67(45)56(77)46-23-14-27-68(46)55(76)43(28-33-15-7-5-8-16-33)64-53(74)41(29-35-31-59-39-21-12-11-19-36(35)39)62-50(71)32(2)60-52(73)42(63-51(72)34-17-9-6-10-18-34)30-38(57)37-24-25-44(69(78)79)48-47(37)65-80-66-48/h5-12,15-19,21,24-25,31-32,38,40-43,45-46,59H,3-4,13-14,20,22-23,26-30,57H2,1-2H3,(H2,58,70)(H,60,73)(H,61,75)(H,62,71)(H,63,72)(H,64,74)/t32-,38?,40-,41-,42-,43-,45-,46-/m0/s1
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| InChIKey |
URPNFGGXPJYECS-BFYGZCEFSA-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