General Information of the Compound
| Compound ID |
CP0953642
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| Compound Name |
(R)-4-((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)-5-phenylpentanoic acid
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| Formula |
C53H84N14O11
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| Molecular Weight |
1093.342
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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](CCC(=O)O)Cc1ccccc1)C(C)C
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| InChI |
InChI=1S/C53H84N14O11/c1-6-7-16-36(54)51(77)66-23-12-19-42(66)50(76)63-38(25-31(2)3)46(72)62-39(27-35-28-57-30-59-35)47(73)64-40(29-68)48(74)61-37(17-11-22-58-53(55)56)45(71)65-44(32(4)5)52(78)67-24-13-18-41(67)49(75)60-34(20-21-43(69)70)26-33-14-9-8-10-15-33/h8-10,14-15,28,30-32,34,36-42,44,68H,6-7,11-13,16-27,29,54H2,1-5H3,(H,57,59)(H,60,75)(H,61,74)(H,62,72)(H,63,76)(H,64,73)(H,65,71)(H,69,70)(H4,55,56,58)/t34-,36+,37+,38+,39+,40+,41+,42+,44+/m1/s1
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| InChIKey |
XUXGTJYADJIXRL-GHWSHJPCSA-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