General Information of the Compound
| Compound ID |
CP0967108
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| Compound Name |
(S)-1-((S)-2-((S)-1-(1-((3S,6S,9S,12S)-6-((1H-imidazol-5-yl)methyl)-1-((S)-1-((S)-2-aminohexanoyl)pyrrolidin-2-yl)-12-(3-guanidinopropyl)-9-(hydroxymethyl)-3-isobutyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecanamido)cyclopentanecarbonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C57H87N15O12
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| Molecular Weight |
1174.416
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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)NC1(C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)CCCC1
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| InChI |
InChI=1S/C57H87N15O12/c1-4-5-17-37(58)52(80)70-25-12-19-43(70)50(78)66-39(28-34(2)3)46(74)65-40(30-36-31-61-33-63-36)47(75)68-42(32-73)48(76)64-38(18-11-24-62-56(59)60)49(77)69-57(22-9-10-23-57)55(84)72-27-13-20-44(72)51(79)67-41(29-35-15-7-6-8-16-35)53(81)71-26-14-21-45(71)54(82)83/h6-8,15-16,31,33-34,37-45,73H,4-5,9-14,17-30,32,58H2,1-3H3,(H,61,63)(H,64,76)(H,65,74)(H,66,78)(H,67,79)(H,68,75)(H,69,77)(H,82,83)(H4,59,60,62)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
JGUMWWWOQVQELN-NVAZTIMOSA-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