General Information of the Compound
| Compound ID |
CP0955249
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| Compound Name |
(2S,4R)-1-((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-phenylpropanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
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| Formula |
C56H87N15O13
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| Molecular Weight |
1178.404
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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)N1C[C@H](O)C[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C56H87N15O13/c1-6-7-16-36(57)52(80)69-21-12-18-42(69)50(78)65-38(23-31(2)3)47(75)64-39(25-34-27-60-30-62-34)48(76)67-41(29-72)49(77)63-37(17-11-20-61-56(58)59)46(74)68-45(32(4)5)54(82)70-22-13-19-43(70)51(79)66-40(24-33-14-9-8-10-15-33)53(81)71-28-35(73)26-44(71)55(83)84/h8-10,14-15,27,30-32,35-45,72-73H,6-7,11-13,16-26,28-29,57H2,1-5H3,(H,60,62)(H,63,77)(H,64,75)(H,65,78)(H,66,79)(H,67,76)(H,68,74)(H,83,84)(H4,58,59,61)/t35-,36+,37+,38+,39+,40+,41+,42+,43+,44+,45+/m1/s1
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| InChIKey |
CGBLOHAPMBCAMC-SDSZKIDWSA-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