General Information of the Compound
| Compound ID |
CP0962724
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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-phenylpropanoyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
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| Formula |
C61H89N15O12
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| Molecular Weight |
1224.476
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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)N1Cc2ccccc2C[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C61H89N15O12/c1-6-7-20-41(62)57(84)74-25-14-22-47(74)55(82)70-43(27-35(2)3)52(79)69-44(30-40-31-65-34-67-40)53(80)72-46(33-77)54(81)68-42(21-13-24-66-61(63)64)51(78)73-50(36(4)5)59(86)75-26-15-23-48(75)56(83)71-45(28-37-16-9-8-10-17-37)58(85)76-32-39-19-12-11-18-38(39)29-49(76)60(87)88/h8-12,16-19,31,34-36,41-50,77H,6-7,13-15,20-30,32-33,62H2,1-5H3,(H,65,67)(H,68,81)(H,69,79)(H,70,82)(H,71,83)(H,72,80)(H,73,78)(H,87,88)(H4,63,64,66)/t41-,42-,43-,44-,45-,46-,47-,48-,49-,50-/m0/s1
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| InChIKey |
SCHUAFXYQBZAID-SARDKLJWSA-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