General Information of the Compound
| Compound ID |
CP0454689
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| Compound Name |
(2S)-N-[(2S)-1-amino-1-oxohexan-2-yl]-1-[(2S)-1-[(2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-[[(2S)-2-[[(2S)-2-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C48H58N12O10
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| Molecular Weight |
963.066
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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](C)Nc1ccc([N+]([O-])=O)c2nonc12)C(N)=O
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| InChI |
InChI=1S/C48H58N12O10/c1-4-5-16-34(42(49)61)53-46(65)38-18-11-22-58(38)48(67)39-19-12-23-59(39)47(66)36(24-29-13-7-6-8-14-29)55-45(64)35(25-30-26-50-32-17-10-9-15-31(30)32)54-44(63)28(3)52-43(62)27(2)51-33-20-21-37(60(68)69)41-40(33)56-70-57-41/h6-10,13-15,17,20-21,26-28,34-36,38-39,50-51H,4-5,11-12,16,18-19,22-25H2,1-3H3,(H2,49,61)(H,52,62)(H,53,65)(H,54,63)(H,55,64)/t27-,28-,34-,35-,36-,38-,39-/m0/s1
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| InChIKey |
OGFPGPAOTNQCPW-IHNSPGRYSA-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