General Information of the Compound
| Compound ID |
CP0462398
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| Compound Name |
(3S)-3-amino-4-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-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-oxohexan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C57H84N14O14S2
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| Molecular Weight |
1253.517
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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](CCCCN)NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC(O)=O)C(N)=O
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| InChI |
InChI=1S/C57H84N14O14S2/c1-33(2)24-41(53(81)65-38(49(60)77)19-22-86-4)64-46(72)31-62-56(84)45(26-35-16-10-7-11-17-35)71(3)57(85)44(25-34-14-8-6-9-15-34)70-51(79)39(18-12-13-21-58)67-55(83)43(29-48(75)76)69-54(82)42(27-36-30-61-32-63-36)68-52(80)40(20-23-87-5)66-50(78)37(59)28-47(73)74/h6-11,14-17,30,32-33,37-45H,12-13,18-29,31,58-59H2,1-5H3,(H2,60,77)(H,61,63)(H,62,84)(H,64,72)(H,65,81)(H,66,78)(H,67,83)(H,68,80)(H,69,82)(H,70,79)(H,73,74)(H,75,76)/t37-,38-,39-,40-,41-,42-,43-,44-,45-/m0/s1
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| InChIKey |
GOJIPEJMZLZSJH-NVAZTIMOSA-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