General Information of the Compound
| Compound ID |
CP0415505
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[3-[2-[2-[2-[2-[6-[3-[(2R)-2-amino-2-carboxyethyl]sulfanyl-2,5-dioxopyrrolidin-1-yl]hexanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-[[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxycarbonylamino]hexanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
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| Structure |
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| Formula |
C87H133FN20O22SSi
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| Molecular Weight |
1890.29
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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)[C@H](CCCCNC(=O)O\N=C\c1ccc(cc1)[Si](F)(C(C)(C)C)C(C)(C)C)NC(=O)CCOCCOCCOCCOCCNC(=O)CCCCCN1C(=O)CC(SC[C@H](N)C(O)=O)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/C87H133FN20O22SSi/c1-10-54(2)73(79(118)104-66(44-56-22-26-60(109)27-23-56)80(119)107-35-17-20-68(107)78(117)102-64(19-16-32-95-84(90)91)76(115)105-67(83(123)124)46-59-50-93-53-98-59)106-74(113)55(3)100-77(116)65(45-58-49-92-52-97-58)103-75(114)63(18-13-14-31-96-85(125)130-99-48-57-24-28-61(29-25-57)132(88,86(4,5)6)87(7,8)9)101-71(111)30-36-126-38-40-128-42-43-129-41-39-127-37-33-94-70(110)21-12-11-15-34-108-72(112)47-69(81(108)120)131-51-62(89)82(121)122/h22-29,48-50,52-55,62-69,73,109H,10-21,30-47,51,89H2,1-9H3,(H,92,97)(H,93,98)(H,94,110)(H,96,125)(H,100,116)(H,101,111)(H,102,117)(H,103,114)(H,104,118)(H,105,115)(H,106,113)(H,121,122)(H,123,124)(H4,90,91,95)/b99-48+/t54-,55-,62-,63-,64-,65-,66-,67-,68-,69?,73-/m0/s1
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| InChIKey |
RAARPNBMXDXXGC-KQBRWWBASA-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