General Information of the Compound
| Compound ID |
CP0962330
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S,15S)-6-((1H-imidazol-5-yl)methyl)-12-(3-guanidinopropyl)-1-((S)-1-hexanoylpyrrolidin-2-yl)-9-(hydroxymethyl)-3-isobutyl-15-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C56H86N14O12
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| Molecular Weight |
1147.39
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| Canonical SMILES |
CCCCCC(=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)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C56H86N14O12/c1-6-7-9-22-45(72)68-24-13-19-42(68)51(77)64-38(27-33(2)3)48(74)63-39(29-36-30-59-32-61-36)49(75)66-41(31-71)50(76)62-37(18-12-23-60-56(57)58)47(73)67-46(34(4)5)54(80)69-25-14-20-43(69)52(78)65-40(28-35-16-10-8-11-17-35)53(79)70-26-15-21-44(70)55(81)82/h8,10-11,16-17,30,32-34,37-44,46,71H,6-7,9,12-15,18-29,31H2,1-5H3,(H,59,61)(H,62,76)(H,63,74)(H,64,77)(H,65,78)(H,66,75)(H,67,73)(H,81,82)(H4,57,58,60)/t37-,38-,39-,40-,41-,42-,43-,44-,46-/m0/s1
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| InChIKey |
BSQXQRKIYSOJAC-XBLIBANTSA-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