General Information of the Compound
| Compound ID |
CP0904192
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-[4-(2-aminoethoxy)phenyl]-1-oxopropan-2-yl]amino]-3-methyl-1-oxo-3-sulfanylbutan-2-yl]-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2R)-2-acetamido-3-methyl-3-sulfanylbutanoyl]amino]-5-amino-5-oxopentanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C81H114N20O20S2
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| Molecular Weight |
1752.057
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)C(C)(C)NC(=O)[C@H](Cc1ccc2ccccc2c1)NC(=O)[C@H](Cc1ccc(OCCN)cc1)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(C)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C81H114N20O20S2/c1-41(102)64(99-69(111)53(27-29-60(83)105)92-76(118)65(80(6,7)122)90-43(3)104)75(117)96-58(37-48-40-89-51-19-13-12-18-50(48)51)72(114)91-54(28-30-61(84)106)70(112)100-66(81(8,9)123)77(119)97-56(35-44-22-25-49(26-23-44)121-33-31-82)71(113)94-57(36-45-21-24-46-16-10-11-17-47(46)34-45)74(116)101-79(4,5)78(120)98-52(20-14-15-32-88-42(2)103)68(110)95-59(39-63(86)108)73(115)93-55(67(87)109)38-62(85)107/h10-13,16-19,21-26,34,40-41,52-59,64-66,89,102,122-123H,14-15,20,27-33,35-39,82H2,1-9H3,(H2,83,105)(H2,84,106)(H2,85,107)(H2,86,108)(H2,87,109)(H,88,103)(H,90,104)(H,91,114)(H,92,118)(H,93,115)(H,94,113)(H,95,110)(H,96,117)(H,97,119)(H,98,120)(H,99,111)(H,100,112)(H,101,116)/t41-,52+,53+,54+,55+,56+,57+,58+,59+,64+,65-,66-/m1/s1
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| InChIKey |
RUSIMNXVAXTEOC-HKRJXKALSA-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