General Information of the Compound
| Compound ID |
CP0962331
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| Compound Name |
(S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoic acid
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| Formula |
C51H80N14O11
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| Molecular Weight |
1065.288
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C51H80N14O11/c1-6-7-16-33(52)48(73)64-21-12-18-39(64)46(71)60-35(23-29(2)3)43(68)59-36(25-32-26-55-28-57-32)44(69)62-38(27-66)45(70)58-34(17-11-20-56-51(53)54)42(67)63-41(30(4)5)49(74)65-22-13-19-40(65)47(72)61-37(50(75)76)24-31-14-9-8-10-15-31/h8-10,14-15,26,28-30,33-41,66H,6-7,11-13,16-25,27,52H2,1-5H3,(H,55,57)(H,58,70)(H,59,68)(H,60,71)(H,61,72)(H,62,69)(H,63,67)(H,75,76)(H4,53,54,56)/t33-,34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
TZDNIHFDUKUIIF-JBRKIFEHSA-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