General Information of the Compound
| Compound ID |
CP0894467
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| Compound Name |
(2S)-2-[[(2S)-6-acetamido-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(3R,6S,9S,12S,15S,18S)-18-acetamido-6,15-bis(3-amino-3-oxopropyl)-12-[(1R)-1-hydroxyethyl]-9-(1H-indol-3-ylmethyl)-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]amino]-3-(4-methoxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C78H107N19O19S
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| Molecular Weight |
1646.895
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H]2CSCC[C@H](NC(C)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc3c[nH]c4ccccc34)C(=O)N[C@@H](CCC(N)=O)C(=O)N2)C(=O)N[C@@H](Cc2ccc3ccccc3c2)C(=O)N[C@@](C)(CCCCN)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O)cc1
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| InChI |
InChI=1S/C78H107N19O19S/c1-42(98)66-76(114)93-59(37-49-39-85-52-17-9-8-16-51(49)52)73(111)89-54(25-27-62(80)101)69(107)94-61(41-117-33-29-56(87-44(3)100)70(108)88-55(71(109)96-66)26-28-63(81)102)74(112)90-57(35-45-20-23-50(116-5)24-21-45)72(110)91-58(36-46-19-22-47-14-6-7-15-48(47)34-46)75(113)97-78(4,30-11-12-31-79)77(115)95-53(18-10-13-32-84-43(2)99)68(106)92-60(38-64(82)103)67(105)86-40-65(83)104/h6-9,14-17,19-24,34,39,42,53-61,66,85,98H,10-13,18,25-33,35-38,40-41,79H2,1-5H3,(H2,80,101)(H2,81,102)(H2,82,103)(H2,83,104)(H,84,99)(H,86,105)(H,87,100)(H,88,108)(H,89,111)(H,90,112)(H,91,110)(H,92,106)(H,93,114)(H,94,107)(H,95,115)(H,96,109)(H,97,113)/t42-,53+,54+,55+,56+,57+,58+,59+,60+,61+,66+,78+/m1/s1
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| InChIKey |
RLPPSMQBSZBSDK-HAXVUBKRSA-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