General Information of the Compound
| Compound ID |
CP0377728
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[2-[2-[2-[2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C90H138N18O24S
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| Molecular Weight |
1888.263
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](C)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SCCCc2cc(OC)c(OC)c(c2)C(=O)NC[C@@H]2CCCN2CC=C)C1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1cnc[nH]1)C(O)=O
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| InChI |
InChI=1S/C90H138N18O24S/c1-7-28-106-29-13-17-66(106)57-97-82(114)68-49-63(51-74(123-5)80(68)124-6)16-15-48-133-75-54-78(112)108(88(75)120)30-11-9-10-20-76(110)95-27-33-126-35-37-128-39-41-130-43-45-132-47-46-131-44-42-129-40-38-127-36-34-125-32-25-77(111)101-70(52-64-55-93-58-98-64)84(116)100-61(4)81(113)105-79(60(3)8-2)86(118)103-71(50-62-21-23-67(109)24-22-62)87(119)107-31-14-19-73(107)85(117)102-69(18-12-26-96-90(91)92)83(115)104-72(89(121)122)53-65-56-94-59-99-65/h7,21-24,49,51,55-56,58-61,66,69-73,75,79,109H,1,8-20,25-48,50,52-54,57H2,2-6H3,(H,93,98)(H,94,99)(H,95,110)(H,97,114)(H,100,116)(H,101,111)(H,102,117)(H,103,118)(H,104,115)(H,105,113)(H,121,122)(H4,91,92,96)/t60-,61-,66-,69-,70-,71-,72-,73-,75?,79-/m0/s1
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| InChIKey |
FSYXFKAGLZZMPT-BURBDGKISA-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