General Information of the Compound
| Compound ID |
CP0894362
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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-sulfanylpropanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-5-methylhexanoyl]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 |
C77H99N17O19S2
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| Molecular Weight |
1630.873
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| Canonical SMILES |
CC(=O)N[C@@H](CS)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](CS)C(=O)N[C@@H](Cc1cccc2ccccc12)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C77H99N17O19S2/c1-39(2)20-23-51(68(104)85-54(26-29-65(101)102)69(105)91-58(34-63(80)99)67(103)83-36-64(81)100)86-72(108)55(31-42-21-22-43-12-5-6-14-45(43)30-42)89-74(110)56(32-46-16-11-15-44-13-7-8-17-48(44)46)90-76(112)60(38-115)93-70(106)52(24-27-61(78)97)87-73(109)57(33-47-35-82-50-19-10-9-18-49(47)50)92-77(113)66(40(3)95)94-71(107)53(25-28-62(79)98)88-75(111)59(37-114)84-41(4)96/h5-19,21-22,30,35,39-40,51-60,66,82,95,114-115H,20,23-29,31-34,36-38H2,1-4H3,(H2,78,97)(H2,79,98)(H2,80,99)(H2,81,100)(H,83,103)(H,84,96)(H,85,104)(H,86,108)(H,87,109)(H,88,111)(H,89,110)(H,90,112)(H,91,105)(H,92,113)(H,93,106)(H,94,107)(H,101,102)/t40-,51+,52+,53+,54+,55+,56+,57+,58+,59+,60+,66+/m1/s1
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| InChIKey |
CJYZRTRZHLHTKI-UNQGDOODSA-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