General Information of the Compound
| Compound ID |
CP0956877
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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-(2-aminoethoxy)phenyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-6-amino-2-methylhexanoyl]amino]hexanoyl]amino]-N-(2-amino-2-oxoethyl)butanediamide
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| Structure |
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| Formula |
C77H109N21O19S
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| Molecular Weight |
1664.914
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H]1CSCC[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](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](CCC(N)=O)C(=O)N1)C(=O)N[C@@H](CC(N)=O)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C77H109N21O19S/c1-41(99)65-75(115)94-57(34-45-37-85-50-15-7-5-13-48(45)50)72(112)90-53(22-24-61(80)102)68(108)95-60(40-118-32-26-55(88-43(3)101)69(109)89-54(70(110)97-65)23-25-62(81)103)73(113)91-56(33-44-18-20-47(21-19-44)117-31-29-79)71(111)92-58(35-46-38-86-51-16-8-6-14-49(46)51)74(114)98-77(4,27-10-11-28-78)76(116)96-52(17-9-12-30-84-42(2)100)67(107)93-59(36-63(82)104)66(106)87-39-64(83)105/h5-8,13-16,18-21,37-38,41,52-60,65,85-86,99H,9-12,17,22-36,39-40,78-79H2,1-4H3,(H2,80,102)(H2,81,103)(H2,82,104)(H2,83,105)(H,84,100)(H,87,106)(H,88,101)(H,89,109)(H,90,112)(H,91,113)(H,92,111)(H,93,107)(H,94,115)(H,95,108)(H,96,116)(H,97,110)(H,98,114)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,60+,65+,77+/m1/s1
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| InChIKey |
JROQNNCDSHXHAA-SWQYRIONSA-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