General Information of the Compound
| Compound ID |
CP0703814
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| Compound Name |
(2S)-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]-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-4-amino-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2,4-dimethyl-1-oxopentan-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]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)N[C@H](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](C(=O)N[C@@H](Cc1ccc(OCCN)cc1)C(=O)N[C@@H](Cc1ccc2ccccc2c1)C(=O)N[C@@](C)(CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(N)=O)C(C)(C)S)[C@@H](C)O)C(C)(C)S
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| InChI |
InChI=1S/C81H114N20O20S2/c1-40(2)38-81(9,78(120)98-53(26-29-61(85)106)68(110)95-58(37-63(87)108)73(115)93-54(67(88)109)36-62(86)107)101-74(116)56(34-44-18-21-45-14-10-11-15-46(45)32-44)94-71(113)55(33-43-19-22-48(23-20-43)121-31-30-82)97-77(119)66(80(7,8)123)100-70(112)52(25-28-60(84)105)91-72(114)57(35-47-39-89-50-17-13-12-16-49(47)50)96-75(117)64(41(3)102)99-69(111)51(24-27-59(83)104)92-76(118)65(79(5,6)122)90-42(4)103/h10-23,32,39-41,51-58,64-66,89,102,122-123H,24-31,33-38,82H2,1-9H3,(H2,83,104)(H2,84,105)(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,90,103)(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-,51+,52+,53+,54+,55+,56+,57+,58+,64+,65-,66-,81+/m1/s1
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| InChIKey |
OTHYXFMWZCVVFD-XUHZYEHWSA-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