General Information of the Compound
| Compound ID |
CP0703797
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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-(4-hydroxyphenyl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]decanoyl]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 |
C74H102N18O20S2
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| Molecular Weight |
1627.87
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| Canonical SMILES |
CCCCCCCC[C@H](NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CS)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](CS)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C74H102N18O20S2/c1-4-5-6-7-8-9-18-48(65(103)84-51(25-28-62(100)101)66(104)89-55(32-60(77)98)64(102)81-35-61(78)99)83-70(108)53(30-41-33-79-46-16-12-10-14-44(41)46)88-69(107)52(29-40-19-21-43(95)22-20-40)87-73(111)57(37-114)91-67(105)49(23-26-58(75)96)85-71(109)54(31-42-34-80-47-17-13-11-15-45(42)47)90-74(112)63(38(2)93)92-68(106)50(24-27-59(76)97)86-72(110)56(36-113)82-39(3)94/h10-17,19-22,33-34,38,48-57,63,79-80,93,95,113-114H,4-9,18,23-32,35-37H2,1-3H3,(H2,75,96)(H2,76,97)(H2,77,98)(H2,78,99)(H,81,102)(H,82,94)(H,83,108)(H,84,103)(H,85,109)(H,86,110)(H,87,111)(H,88,107)(H,89,104)(H,90,112)(H,91,105)(H,92,106)(H,100,101)/t38-,48+,49+,50+,51+,52+,53+,54+,55+,56+,57+,63+/m1/s1
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| InChIKey |
XXUSXANYRZRXFY-QURZBVGQSA-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