General Information of the Compound
| Compound ID |
CP0957905
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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-methyl-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 |
C54H83N15O12
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| Molecular Weight |
1134.351
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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)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)O
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| InChI |
InChI=1S/C54H83N15O12/c1-5-6-16-35(55)51(78)68-23-12-19-42(68)48(75)64-37(25-31(2)3)45(72)63-38(27-34-28-58-30-60-34)46(73)66-40(29-70)47(74)62-36(17-10-21-59-54(56)57)44(71)61-32(4)50(77)67-22-11-18-41(67)49(76)65-39(26-33-14-8-7-9-15-33)52(79)69-24-13-20-43(69)53(80)81/h7-9,14-15,28,30-32,35-43,70H,5-6,10-13,16-27,29,55H2,1-4H3,(H,58,60)(H,61,71)(H,62,74)(H,63,72)(H,64,75)(H,65,76)(H,66,73)(H,80,81)(H4,56,57,59)/t32-,35-,36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
NJAATAHHWLYECZ-KXPJEIABSA-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