General Information of the Compound
| Compound ID |
CP0956057
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| Compound Name |
(S)-2-((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-isopropyl-1,4,7,10,13-pentaoxo-2,5,8,11,14-pentaazahexadecane)pyrrolidine-2-carboxamido)-3-phenylpropanamido)-3-(4-(benzyloxy)phenyl)propanoic acid
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| Formula |
C67H95N15O13
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| Molecular Weight |
1318.589
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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](Cc1ccccc1)C(=O)N[C@@H](Cc1ccc(OCc2ccccc2)cc1)C(=O)O)C(C)C
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| InChI |
InChI=1S/C67H95N15O13/c1-6-7-21-47(68)64(91)81-30-15-23-54(81)62(89)76-49(32-40(2)3)58(85)75-51(35-45-36-71-39-73-45)60(87)79-53(37-83)61(88)74-48(22-14-29-72-67(69)70)57(84)80-56(41(4)5)65(92)82-31-16-24-55(82)63(90)77-50(33-42-17-10-8-11-18-42)59(86)78-52(66(93)94)34-43-25-27-46(28-26-43)95-38-44-19-12-9-13-20-44/h8-13,17-20,25-28,36,39-41,47-56,83H,6-7,14-16,21-24,29-35,37-38,68H2,1-5H3,(H,71,73)(H,74,88)(H,75,85)(H,76,89)(H,77,90)(H,78,86)(H,79,87)(H,80,84)(H,93,94)(H4,69,70,72)/t47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
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| InChIKey |
ZNKAQFFGYOHVEV-GXTUYBNASA-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