General Information of the Compound
| Compound ID |
CP0871173
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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)cyclopropanecarbonyl)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C55H83N15O12
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| Molecular Weight |
1146.362
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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)CC1
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| InChI |
InChI=1S/C55H83N15O12/c1-4-5-15-35(56)50(78)68-23-10-17-41(68)48(76)64-37(26-32(2)3)44(72)63-38(28-34-29-59-31-61-34)45(73)66-40(30-71)46(74)62-36(16-9-22-60-54(57)58)47(75)67-55(20-21-55)53(82)70-25-11-18-42(70)49(77)65-39(27-33-13-7-6-8-14-33)51(79)69-24-12-19-43(69)52(80)81/h6-8,13-14,29,31-32,35-43,71H,4-5,9-12,15-28,30,56H2,1-3H3,(H,59,61)(H,62,74)(H,63,72)(H,64,76)(H,65,77)(H,66,73)(H,67,75)(H,80,81)(H4,57,58,60)/t35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
ZRIDNRFPVHSKJW-GMIRWQTLSA-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