General Information of the Compound
| Compound ID |
CP0703807
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| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-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]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-amino-2-methylpentanoyl]amino]-5-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C76H104N18O20S2
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| Molecular Weight |
1653.908
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| Canonical SMILES |
CC(=O)N[C@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@](C)(CCCN)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C76H104N18O20S2/c1-38(95)60(92-65(106)48(24-27-55(78)98)86-71(112)61(74(3,4)115)84-39(2)96)70(111)89-52(34-43-36-82-47-19-11-10-18-46(43)47)68(109)85-49(25-28-56(79)99)66(107)93-62(75(5,6)116)72(113)90-51(32-40-20-22-44(97)23-21-40)67(108)87-53(33-42-16-12-15-41-14-8-9-17-45(41)42)69(110)94-76(7,30-13-31-77)73(114)91-50(26-29-59(102)103)64(105)88-54(35-57(80)100)63(104)83-37-58(81)101/h8-12,14-23,36,38,48-54,60-62,82,95,97,115-116H,13,24-35,37,77H2,1-7H3,(H2,78,98)(H2,79,99)(H2,80,100)(H2,81,101)(H,83,104)(H,84,96)(H,85,109)(H,86,112)(H,87,108)(H,88,105)(H,89,111)(H,90,113)(H,91,114)(H,92,106)(H,93,107)(H,94,110)(H,102,103)/t38-,48+,49+,50+,51+,52+,53+,54+,60+,61-,62-,76+/m1/s1
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| InChIKey |
ASTMYBRQVUGTAW-LIBILWKPSA-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