General Information of the Compound
| Compound ID |
CP0555953
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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-[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]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 |
C98H154N18O28S
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| Molecular Weight |
2064.475
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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)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=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/C98H154N18O28S/c1-7-28-114-29-13-17-74(114)65-105-90(122)76-57-71(59-82(131-5)88(76)132-6)16-15-56-145-83-62-86(120)116(96(83)128)30-11-9-10-20-84(118)103-27-33-134-35-37-136-39-41-138-43-45-140-47-49-142-51-53-144-55-54-143-52-50-141-48-46-139-44-42-137-40-38-135-36-34-133-32-25-85(119)109-78(60-72-63-101-66-106-72)92(124)108-69(4)89(121)113-87(68(3)8-2)94(126)111-79(58-70-21-23-75(117)24-22-70)95(127)115-31-14-19-81(115)93(125)110-77(18-12-26-104-98(99)100)91(123)112-80(97(129)130)61-73-64-102-67-107-73/h7,21-24,57,59,63-64,66-69,74,77-81,83,87,117H,1,8-20,25-56,58,60-62,65H2,2-6H3,(H,101,106)(H,102,107)(H,103,118)(H,105,122)(H,108,124)(H,109,119)(H,110,125)(H,111,126)(H,112,123)(H,113,121)(H,129,130)(H4,99,100,104)/t68-,69-,74-,77-,78-,79-,80-,81-,83?,87-/m0/s1
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| InChIKey |
RQXZLQIADGREAL-YSEBVQFVSA-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