General Information of the Compound
| Compound ID |
CP0956721
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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-2-ylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]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 |
C75H98N18O19S2
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| Molecular Weight |
1619.85
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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](Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)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/C75H98N18O19S2/c1-37(2)17-20-49(66(103)84-52(23-26-63(100)101)67(104)90-56(31-61(78)98)65(102)82-34-62(79)99)85-71(108)54(29-43-32-80-47-15-9-7-13-45(43)47)89-70(107)53(28-40-18-19-41-11-5-6-12-42(41)27-40)88-74(111)58(36-114)92-68(105)50(21-24-59(76)96)86-72(109)55(30-44-33-81-48-16-10-8-14-46(44)48)91-75(112)64(38(3)94)93-69(106)51(22-25-60(77)97)87-73(110)57(35-113)83-39(4)95/h5-16,18-19,27,32-33,37-38,49-58,64,80-81,94,113-114H,17,20-26,28-31,34-36H2,1-4H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,82,102)(H,83,95)(H,84,103)(H,85,108)(H,86,109)(H,87,110)(H,88,111)(H,89,107)(H,90,104)(H,91,112)(H,92,105)(H,93,106)(H,100,101)/t38-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+/m1/s1
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| InChIKey |
ORYFWXRBBYQBBO-FARJESCNSA-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