General Information of the Compound
| Compound ID |
CP0713259
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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-(1H-indol-3-yl)propanoyl]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 |
C74H103N19O20S2
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| Molecular Weight |
1642.885
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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](Cc1c[nH]c2ccccc12)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/C74H103N19O20S2/c1-36(94)58(91-63(105)46(21-24-53(76)97)85-69(111)59(72(3,4)114)83-37(2)95)68(110)88-50(30-39-33-80-44-15-10-8-13-42(39)44)66(108)84-47(22-25-54(77)98)64(106)92-60(73(5,6)115)70(112)89-49(29-38-17-19-41(96)20-18-38)65(107)86-51(31-40-34-81-45-16-11-9-14-43(40)45)67(109)93-74(7,27-12-28-75)71(113)90-48(23-26-57(101)102)62(104)87-52(32-55(78)99)61(103)82-35-56(79)100/h8-11,13-20,33-34,36,46-52,58-60,80-81,94,96,114-115H,12,21-32,35,75H2,1-7H3,(H2,76,97)(H2,77,98)(H2,78,99)(H2,79,100)(H,82,103)(H,83,95)(H,84,108)(H,85,111)(H,86,107)(H,87,104)(H,88,110)(H,89,112)(H,90,113)(H,91,105)(H,92,106)(H,93,109)(H,101,102)/t36-,46+,47+,48+,49+,50+,51+,52+,58+,59-,60-,74+/m1/s1
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| InChIKey |
QHCXEJJWDKPICI-CJUXWKHVSA-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