General Information of the Compound
| Compound ID |
CP0381492
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-5-carbamimidamido-2-[6-[3-[3-[3,4-dimethoxy-5-[[(2S)-1-prop-2-enylpyrrolidin-2-yl]methylcarbamoyl]phenyl]propylsulfanyl]-2,5-dioxopyrrolidin-1-yl]hexanoylamino]pentanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoic acid
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| Structure |
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| Formula |
C83H147N33O17S
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| Molecular Weight |
1911.37
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| Canonical SMILES |
COc1cc(CCCSC2CC(=O)N(CCCCCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O)C2=O)cc(C(=O)NC[C@@H]2CCCN2CC=C)c1OC
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| InChI |
InChI=1S/C83H147N33O17S/c1-4-41-115-42-18-21-50(115)48-105-67(120)51-45-49(46-61(132-2)66(51)133-3)20-19-44-134-62-47-65(119)116(76(62)129)43-11-5-6-30-64(118)106-52(24-12-35-99-78(87)88)68(121)107-53(22-7-9-33-84)69(122)108-54(23-8-10-34-85)70(123)109-55(25-13-36-100-79(89)90)71(124)110-57(27-15-38-102-81(93)94)73(126)113-59(31-32-63(86)117)75(128)112-56(26-14-37-101-80(91)92)72(125)111-58(28-16-39-103-82(95)96)74(127)114-60(77(130)131)29-17-40-104-83(97)98/h4,45-46,50,52-60,62H,1,5-44,47-48,84-85H2,2-3H3,(H2,86,117)(H,105,120)(H,106,118)(H,107,121)(H,108,122)(H,109,123)(H,110,124)(H,111,125)(H,112,128)(H,113,126)(H,114,127)(H,130,131)(H4,87,88,99)(H4,89,90,100)(H4,91,92,101)(H4,93,94,102)(H4,95,96,103)(H4,97,98,104)/t50-,52-,53-,54-,55-,56-,57-,58-,59-,60-,62?/m0/s1
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| InChIKey |
UYYFSAYTJHQCKJ-SNJMGREUSA-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