General Information of the Compound
| Compound ID |
CP0944660
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| Compound Name |
(S)-1-((S)-2-((S)-1-((3S,6S,9S,12S)-3-((1H-imidazol-5-yl)methyl)-1-(1-((S)-1-((S)-2-aminohexanoyl)pyrrolidine-2-carboxamido)cyclopentyl)-9-(3-guanidinopropyl)-6-(hydroxymethyl)-12-isopropyl-1,4,7,10-tetraoxo-2,5,8,11-tetraazatridecane)pyrrolidine-2-carboxamido)-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
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| Formula |
C56H85N15O12
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| Molecular Weight |
1160.389
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| Canonical SMILES |
CCCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)NC1(C(=O)N[C@@H](Cc2cnc[nH]2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](Cc2ccccc2)C(=O)N2CCC[C@H]2C(=O)O)C(C)C)CCCC1
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| InChI |
InChI=1S/C56H85N15O12/c1-4-5-17-36(57)50(78)69-25-13-20-42(69)49(77)68-56(22-9-10-23-56)54(83)66-38(29-35-30-60-32-62-35)46(74)65-40(31-72)47(75)63-37(18-11-24-61-55(58)59)45(73)67-44(33(2)3)52(80)70-26-12-19-41(70)48(76)64-39(28-34-15-7-6-8-16-34)51(79)71-27-14-21-43(71)53(81)82/h6-8,15-16,30,32-33,36-44,72H,4-5,9-14,17-29,31,57H2,1-3H3,(H,60,62)(H,63,75)(H,64,76)(H,65,74)(H,66,83)(H,67,73)(H,68,77)(H,81,82)(H4,58,59,61)/t36-,37-,38-,39-,40-,41-,42-,43-,44-/m0/s1
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| InChIKey |
HSFCQWDHFPKIBW-FSLKYBNLSA-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