General Information of the Compound
| Compound ID |
CP0427101
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| Compound Name |
(3S)-3-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-1-[(2S)-5-oxopyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]hexanoyl]amino]-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-1-[[(2S)-1-amino-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]-methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C58H85N13O15S
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| Molecular Weight |
1236.461
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| Canonical SMILES |
CSCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@H](Cc1ccccc1)N(C)C(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](C)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCC(=O)N1)C(N)=O
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| InChI |
InChI=1S/C58H85N13O15S/c1-33(2)27-40(53(81)65-37(49(60)77)23-26-87-5)64-47(74)31-61-55(83)45(29-36-17-10-7-11-18-36)70(4)57(85)42(28-35-15-8-6-9-16-35)68-50(78)34(3)62-52(80)41(30-48(75)76)67-51(79)38(19-12-13-24-59)66-54(82)43(32-72)69-56(84)44-20-14-25-71(44)58(86)39-21-22-46(73)63-39/h6-11,15-18,33-34,37-45,72H,12-14,19-32,59H2,1-5H3,(H2,60,77)(H,61,83)(H,62,80)(H,63,73)(H,64,74)(H,65,81)(H,66,82)(H,67,79)(H,68,78)(H,69,84)(H,75,76)/t34-,37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
WXCTVUNKUSWOPF-DBNWJRPISA-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