General Information of the Compound
| Compound ID |
CP0938239
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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-naphthalen-1-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 |
C73H97N17O20S2
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| Molecular Weight |
1596.812
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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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1cccc2ccccc12)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/C73H97N17O20S2/c1-36(2)16-21-47(64(101)81-50(24-27-61(98)99)65(102)87-54(31-59(76)96)63(100)79-33-60(77)97)82-69(106)52(29-41-12-9-11-40-10-5-6-13-44(40)41)86-68(105)51(28-39-17-19-43(93)20-18-39)85-72(109)56(35-112)89-66(103)48(22-25-57(74)94)83-70(107)53(30-42-32-78-46-15-8-7-14-45(42)46)88-73(110)62(37(3)91)90-67(104)49(23-26-58(75)95)84-71(108)55(34-111)80-38(4)92/h5-15,17-20,32,36-37,47-56,62,78,91,93,111-112H,16,21-31,33-35H2,1-4H3,(H2,74,94)(H2,75,95)(H2,76,96)(H2,77,97)(H,79,100)(H,80,92)(H,81,101)(H,82,106)(H,83,107)(H,84,108)(H,85,109)(H,86,105)(H,87,102)(H,88,110)(H,89,103)(H,90,104)(H,98,99)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,62+/m1/s1
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| InChIKey |
WGBJIDXHKVFABB-GCOMSUROSA-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