General Information of the Compound
| Compound ID |
CP0871210
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| Compound Name |
(S)-2-((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-phenylpropanamido)-4-methylpentanoic acid
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| Formula |
C57H91N15O12
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| Molecular Weight |
1178.448
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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)N[C@@H](CC(C)C)C(=O)O)C(C)C
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| InChI |
InChI=1S/C57H91N15O12/c1-8-9-18-37(58)54(81)71-23-14-20-44(71)52(79)66-39(25-32(2)3)48(75)65-41(28-36-29-61-31-63-36)50(77)69-43(30-73)51(78)64-38(19-13-22-62-57(59)60)47(74)70-46(34(6)7)55(82)72-24-15-21-45(72)53(80)67-40(27-35-16-11-10-12-17-35)49(76)68-42(56(83)84)26-33(4)5/h10-12,16-17,29,31-34,37-46,73H,8-9,13-15,18-28,30,58H2,1-7H3,(H,61,63)(H,64,78)(H,65,75)(H,66,79)(H,67,80)(H,68,76)(H,69,77)(H,70,74)(H,83,84)(H4,59,60,62)/t37-,38-,39-,40-,41-,42-,43-,44-,45-,46-/m0/s1
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| InChIKey |
GGDNNDSXPRCDOY-AGVBWZICSA-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