General Information of the Compound
| Compound ID |
CP0960285
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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]-5-methylhexanoyl]amino]-5-[(2S)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidin-1-yl]-5-oxopentanoic acid
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| Structure |
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| Formula |
C72H97N17O19S2
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| Molecular Weight |
1568.802
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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](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N1CCC[C@H]1C(=O)NCC(N)=O)[C@@H](C)O
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| InChI |
InChI=1S/C72H97N17O19S2/c1-36(2)15-20-47(62(98)83-50(23-26-60(96)97)72(108)89-27-9-14-56(89)70(106)78-33-59(75)95)80-66(102)52(29-40-31-76-45-12-7-5-10-43(40)45)85-65(101)51(28-39-16-18-42(92)19-17-39)84-69(105)55(35-110)87-63(99)48(21-24-57(73)93)81-67(103)53(30-41-32-77-46-13-8-6-11-44(41)46)86-71(107)61(37(3)90)88-64(100)49(22-25-58(74)94)82-68(104)54(34-109)79-38(4)91/h5-8,10-13,16-19,31-32,36-37,47-56,61,76-77,90,92,109-110H,9,14-15,20-30,33-35H2,1-4H3,(H2,73,93)(H2,74,94)(H2,75,95)(H,78,106)(H,79,91)(H,80,102)(H,81,103)(H,82,104)(H,83,98)(H,84,105)(H,85,101)(H,86,107)(H,87,99)(H,88,100)(H,96,97)/t37-,47+,48+,49+,50+,51+,52+,53+,54+,55+,56+,61+/m1/s1
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| InChIKey |
WJTLDWITGCYMQG-QYUGSZHDSA-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