General Information of the Compound
| Compound ID |
CP0703817
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-6-acetamido-2-[[2-[[(2S)-2-[[(2S)-3-[4-(2-acetamidoethoxy)phenyl]-2-[[(2R)-2-[[(2S)-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]-5-amino-5-oxopentanoyl]amino]-3-methyl-3-sulfanylbutanoyl]amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-2-methylpropanoyl]amino]hexanoyl]amino]-4-amino-4-oxobutanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C84H118N20O21S2
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| Molecular Weight |
1808.121
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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](CCC(N)=O)C(N)=O
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| InChI |
InChI=1S/C84H118N20O21S2/c1-43(105)67(102-72(115)57(29-32-64(86)110)96-79(122)68(83(7,8)126)93-46(4)108)78(121)99-61(40-51-42-92-54-20-14-13-19-53(51)54)75(118)95-58(30-33-65(87)111)73(116)103-69(84(9,10)127)80(123)100-59(38-47-23-26-52(27-24-47)125-36-35-91-45(3)107)74(117)97-60(39-48-22-25-49-17-11-12-18-50(49)37-48)77(120)104-82(5,6)81(124)101-56(21-15-16-34-90-44(2)106)71(114)98-62(41-66(88)112)76(119)94-55(70(89)113)28-31-63(85)109/h11-14,17-20,22-27,37,42-43,55-62,67-69,92,105,126-127H,15-16,21,28-36,38-41H2,1-10H3,(H2,85,109)(H2,86,110)(H2,87,111)(H2,88,112)(H2,89,113)(H,90,106)(H,91,107)(H,93,108)(H,94,119)(H,95,118)(H,96,122)(H,97,117)(H,98,114)(H,99,121)(H,100,123)(H,101,124)(H,102,115)(H,103,116)(H,104,120)/t43-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68-,69-/m1/s1
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| InChIKey |
GIEABDMXWILFCB-PHNFNAJESA-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