General Information of the Compound
| Compound ID |
CP0951371
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-acetamidoethoxy)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C83H116N20O21S2
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| Molecular Weight |
1794.094
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCNC(C)=O)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C83H116N20O21S2/c1-42(104)66(101-71(114)55(28-30-62(84)108)94-78(121)67(82(7,8)125)92-45(4)107)77(120)98-60(38-50-41-91-53-20-14-13-19-52(50)53)74(117)93-56(29-31-63(85)109)72(115)102-68(83(9,10)126)79(122)99-58(36-46-23-26-51(27-24-46)124-34-33-90-44(3)106)73(116)96-59(37-47-22-25-48-17-11-12-18-49(48)35-47)76(119)103-81(5,6)80(123)100-54(21-15-16-32-89-43(2)105)70(113)97-61(40-65(87)111)75(118)95-57(69(88)112)39-64(86)110/h11-14,17-20,22-27,35,41-42,54-61,66-68,91,104,125-126H,15-16,21,28-34,36-40H2,1-10H3,(H2,84,108)(H2,85,109)(H2,86,110)(H2,87,111)(H2,88,112)(H,89,105)(H,90,106)(H,92,107)(H,93,117)(H,94,121)(H,95,118)(H,96,116)(H,97,113)(H,98,120)(H,99,122)(H,100,123)(H,101,114)(H,102,115)(H,103,119)/t42-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67-,68-/m1/s1
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| InChIKey |
BMNAQZUHUCUJPC-KKMHQJMBSA-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