General Information of the Compound
| Compound ID |
CP0900229
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| Compound Name |
(4R,7S,10S,13S,16S,19R,22S,25S,28S,31S)-13-((1H-indol-3-yl)methyl)-31-((S)-4-amino-1-(2-amino-2-oxoethylamino)-1,4-dioxobutan-2-ylcarbamoyl)-7,16-bis(3-amino-3-oxopropyl)-25-(biphenyl-4-ylmethyl)-22-(4-hydroxybenzyl)-10-((R)-1-hydroxyethyl)-28-isopentyl-4,19-bis(mercaptomethyl)-2,5,8,11,14,17,20,23,26,29-decaoxo-3,6,9,12,15,18,21,24,27,30-decaazatetratriacontan-34-oic acid
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| Structure |
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| Formula |
C75H99N17O20S2
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| Molecular Weight |
1622.85
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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](Cc1ccc(O)cc1)C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)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/C75H99N17O20S2/c1-38(2)14-23-49(66(103)83-52(26-29-63(100)101)67(104)89-56(33-61(78)98)65(102)81-35-62(79)99)84-70(107)53(30-41-15-19-44(20-16-41)43-10-6-5-7-11-43)87-71(108)54(31-42-17-21-46(95)22-18-42)88-74(111)58(37-114)91-68(105)50(24-27-59(76)96)85-72(109)55(32-45-34-80-48-13-9-8-12-47(45)48)90-75(112)64(39(3)93)92-69(106)51(25-28-60(77)97)86-73(110)57(36-113)82-40(4)94/h5-13,15-22,34,38-39,49-58,64,80,93,95,113-114H,14,23-33,35-37H2,1-4H3,(H2,76,96)(H2,77,97)(H2,78,98)(H2,79,99)(H,81,102)(H,82,94)(H,83,103)(H,84,107)(H,85,109)(H,86,110)(H,87,108)(H,88,111)(H,89,104)(H,90,112)(H,91,105)(H,92,106)(H,100,101)/t39-,49+,50+,51+,52+,53+,54+,55+,56+,57+,58+,64+/m1/s1
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| InChIKey |
DNUUPXOMCGTUHE-NHCOXFDJSA-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