General Information of the Compound
| Compound ID |
CP0514408
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| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-benzamido-5-(4-nitro-2,1,3-benzoxadiazol-7-yl)pentanoyl]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 |
C57H67N13O11
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| Molecular Weight |
1110.243
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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](CCC(N)c1ccc([N+]([O-])=O)c2nonc12)NC(=O)c1ccccc1)C(N)=O
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| InChI |
InChI=1S/C57H67N13O11/c1-3-4-20-41(50(59)71)62-55(76)46-22-13-28-68(46)57(78)47-23-14-29-69(47)56(77)44(30-34-15-7-5-8-16-34)65-54(75)43(31-36-32-60-40-21-12-11-19-37(36)40)64-51(72)33(2)61-53(74)42(63-52(73)35-17-9-6-10-18-35)26-25-39(58)38-24-27-45(70(79)80)49-48(38)66-81-67-49/h5-12,15-19,21,24,27,32-33,39,41-44,46-47,60H,3-4,13-14,20,22-23,25-26,28-31,58H2,1-2H3,(H2,59,71)(H,61,74)(H,62,76)(H,63,73)(H,64,72)(H,65,75)/t33-,39?,41-,42-,43-,44-,46-,47-/m0/s1
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| InChIKey |
VGESPKWXXDKULR-VMDNDVKSSA-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