General Information of the Compound
| Compound ID |
CP0902560
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| Compound Name |
2-((R)-2-((S)-2-((S)-1-((6S,9S,12S,15S,18S)-15-((1H-imidazol-5-yl)methyl)-1-amino-18-(4-aminobutyl)-6-((S)-1-((S)-5-guanidino-2-((S)-5-oxopyrrolidine-2-carboxamido)pentanoyl)pyrrolidine-2-carboxamido)-12-(hydroxymethyl)-1-imino-9-isobutyl-7,10,13,16,19-pentaoxo-2,8,11,14,17,20-hexaazadocosane)pyrrolidine-2-carboxamido)hexanamido)-3-(naphthalen-1-yl)propanamido)-2-benzyl-3-phenylpropanoic acid
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| Formula |
C85H120N22O16
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| Molecular Weight |
1706.033
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| Canonical SMILES |
CCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H]1CCC(=O)N1)C(=O)N[C@H](Cc1cccc2ccccc12)C(=O)NC(Cc1ccccc1)(Cc1ccccc1)C(=O)O
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| InChI |
InChI=1S/C85H120N22O16/c1-4-5-29-59(72(112)102-64(43-55-27-16-26-54-25-12-13-28-57(54)55)78(118)105-85(82(122)123,45-52-21-8-6-9-22-52)46-53-23-10-7-11-24-53)98-79(119)67-33-19-40-106(67)70(110)48-94-71(111)58(30-14-15-37-86)97-76(116)65(44-56-47-91-50-95-56)103-77(117)66(49-108)104-75(115)63(42-51(2)3)101-73(113)60(31-17-38-92-83(87)88)99-80(120)68-34-20-41-107(68)81(121)62(32-18-39-93-84(89)90)100-74(114)61-35-36-69(109)96-61/h6-13,16,21-28,47,50-51,58-68,108H,4-5,14-15,17-20,29-46,48-49,86H2,1-3H3,(H,91,95)(H,94,111)(H,96,109)(H,97,116)(H,98,119)(H,99,120)(H,100,114)(H,101,113)(H,102,112)(H,103,117)(H,104,115)(H,105,118)(H,122,123)(H4,87,88,92)(H4,89,90,93)/t58-,59-,60-,61-,62-,63-,64+,65-,66-,67-,68-/m0/s1
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| InChIKey |
GJQKQLDXZMPCHV-XICQEPNKSA-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