General Information of the Compound
| Compound ID |
CP0447692
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-5-(diaminomethylideneamino)-2-[(5-oxopyrrolidine-2-carbonyl)amino]pentanoyl]amino]pentanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoyl]amino]propanoic acid
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| Structure |
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| Formula |
C73H117N25O17S2
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| Molecular Weight |
1681.031
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCNC(N)=N)NC(=O)C1CCC(=O)N1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](C)C(O)=O
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| InChI |
InChI=1S/C73H117N25O17S2/c1-38(2)31-48(92-66(110)53-20-13-28-97(53)68(112)47(24-30-117-6)90-65(109)52(36-116)95-58(102)44(18-11-26-82-72(76)77)87-57(101)43(17-10-25-81-71(74)75)88-59(103)46-22-23-55(100)86-46)62(106)91-50(33-42-34-80-37-84-42)63(107)94-51(35-99)64(108)89-45(19-12-27-83-73(78)79)60(104)96-56(39(3)4)69(113)98-29-14-21-54(98)67(111)93-49(32-41-15-8-7-9-16-41)61(105)85-40(5)70(114)115/h7-9,15-16,34,37-40,43-54,56,99,116H,10-14,17-33,35-36H2,1-6H3,(H,80,84)(H,85,105)(H,86,100)(H,87,101)(H,88,103)(H,89,108)(H,90,109)(H,91,106)(H,92,110)(H,93,111)(H,94,107)(H,95,102)(H,96,104)(H,114,115)(H4,74,75,81)(H4,76,77,82)(H4,78,79,83)/t40-,43-,44-,45-,46?,47-,48-,49-,50-,51-,52-,53-,54-,56-/m0/s1
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| InChIKey |
AKZKEHWDJTYTMT-YTTRRXPYSA-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