General Information of the Compound
| Compound ID |
CP0944657
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| Compound Name |
(S)-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)pyrrolidine-2-carboxylic acid
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| Formula |
C56H87N15O12
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| Molecular Weight |
1162.405
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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)N1CCC[C@H]1C(=O)O)C(C)C
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| InChI |
InChI=1S/C56H87N15O12/c1-6-7-17-36(57)52(79)69-23-12-19-42(69)50(77)65-38(26-32(2)3)47(74)64-39(28-35-29-60-31-62-35)48(75)67-41(30-72)49(76)63-37(18-11-22-61-56(58)59)46(73)68-45(33(4)5)54(81)70-24-13-20-43(70)51(78)66-40(27-34-15-9-8-10-16-34)53(80)71-25-14-21-44(71)55(82)83/h8-10,15-16,29,31-33,36-45,72H,6-7,11-14,17-28,30,57H2,1-5H3,(H,60,62)(H,63,76)(H,64,74)(H,65,77)(H,66,78)(H,67,75)(H,68,73)(H,82,83)(H4,58,59,61)/t36-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
VAYNJFRUHYTZOA-BQBSFLCNSA-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