General Information of the Compound
| Compound ID |
CP0551805
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| Compound Name |
(2S)-2-[[(2S)-5-carbamimidamido-2-[[(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-[[(E)-[4-[ditert-butyl(fluoro)silyl]phenyl]methylideneamino]oxycarbonylamino]-2-[3-[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]propanoylamino]hexanoyl]amino]-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 |
C104H156FN21O23SSi
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| Molecular Weight |
2147.667
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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(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/C104H156FN21O23SSi/c1-13-42-124-43-21-25-74(124)64-113-92(132)77-55-71(57-84(143-11)90(77)144-12)24-23-54-150-85-60-88(130)126(99(85)139)44-19-15-16-29-86(128)110-41-47-146-49-51-148-53-52-147-50-48-145-46-38-87(129)118-78(26-17-18-39-112-102(142)149-116-61-70-32-36-76(37-33-70)151(105,103(5,6)7)104(8,9)10)93(133)120-80(58-72-62-108-65-114-72)95(135)117-68(4)91(131)123-89(67(3)14-2)97(137)121-81(56-69-30-34-75(127)35-31-69)98(138)125-45-22-28-83(125)96(136)119-79(27-20-40-111-101(106)107)94(134)122-82(100(140)141)59-73-63-109-66-115-73/h13,30-37,55,57,61-63,65-68,74,78-83,85,89,127H,1,14-29,38-54,56,58-60,64H2,2-12H3,(H,108,114)(H,109,115)(H,110,128)(H,112,142)(H,113,132)(H,117,135)(H,118,129)(H,119,136)(H,120,133)(H,121,137)(H,122,134)(H,123,131)(H,140,141)(H4,106,107,111)/b116-61+/t67-,68-,74-,78-,79-,80-,81-,82-,83-,85?,89-/m0/s1
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| InChIKey |
YMYUWKBPKXTFOI-WDNSJAFCSA-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