General Information of the Compound
| Compound ID |
CP0871208
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| Compound Name |
(S)-3-((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)-4-phenylbutanoic acid
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| Formula |
C52H82N14O11
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| Molecular Weight |
1079.315
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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](CC(=O)O)Cc1ccccc1)C(C)C
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| InChI |
InChI=1S/C52H82N14O11/c1-6-7-16-35(53)50(76)65-21-12-19-41(65)49(75)62-37(23-30(2)3)45(71)61-38(25-34-27-56-29-58-34)46(72)63-39(28-67)47(73)60-36(17-11-20-57-52(54)55)44(70)64-43(31(4)5)51(77)66-22-13-18-40(66)48(74)59-33(26-42(68)69)24-32-14-9-8-10-15-32/h8-10,14-15,27,29-31,33,35-41,43,67H,6-7,11-13,16-26,28,53H2,1-5H3,(H,56,58)(H,59,74)(H,60,73)(H,61,71)(H,62,75)(H,63,72)(H,64,70)(H,68,69)(H4,54,55,57)/t33-,35-,36-,37-,38-,39-,40-,41-,43-/m0/s1
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| InChIKey |
JUYMZGDZEIVCMZ-ZKMKTHNESA-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