General Information of the Compound
| Compound ID |
CP0307099
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| Compound Name |
(S)-2-[(2S,3S)-2-((2S,3S)-2-{2-[(S)-2-((S)-2-Acetylamino-3,3-diphenyl-propionylamino)-4-methyl-pentanoylamino]-6-amino-hexanoylamino}-3-methyl-pentanoylamino)-3-methyl-pentanoylamino]-3-(1H-indol-3-yl)-propionic acid
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| Structure |
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| Formula |
C52H72N8O8
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| Molecular Weight |
937.196
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](NC(C)=O)C(c1ccccc1)c1ccccc1)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(O)=O
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| InChI |
InChI=1S/C52H72N8O8/c1-8-32(5)44(49(64)58-42(52(67)68)29-37-30-54-39-25-17-16-24-38(37)39)60-50(65)45(33(6)9-2)59-47(62)40(26-18-19-27-53)56-48(63)41(28-31(3)4)57-51(66)46(55-34(7)61)43(35-20-12-10-13-21-35)36-22-14-11-15-23-36/h10-17,20-25,30-33,40-46,54H,8-9,18-19,26-29,53H2,1-7H3,(H,55,61)(H,56,63)(H,57,66)(H,58,64)(H,59,62)(H,60,65)(H,67,68)/t32-,33-,40-,41-,42-,44-,45-,46+/m0/s1
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| InChIKey |
WGLAFABBGWXLCX-LGNPPWGXSA-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