General Information of the Compound
| Compound ID |
CP0904195
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(3-amino-3-oxopropyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-methyl-1-oxohexan-2-yl]amino]-3-naphthalen-2-yl-1-oxopropan-2-yl]amino]-3-(4-methoxyphenyl)-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]-4-amino-4-oxobutanoyl]amino]-3-hydroxybutanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]pentanediamide
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| Structure |
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| Formula |
C81H114N18O19S2
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| Molecular Weight |
1708.044
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| Canonical SMILES |
COc1ccc(C[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CC(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](Cc2ccc3ccccc3c2)C(=O)N[C@@H](CCC(C)C)C(=O)N[C@@H](CCCCNC(C)=O)C(=O)N[C@@H](CC(N)=O)C(=O)NCCC(N)=O)cc1
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| InChI |
InChI=1S/C81H114N18O19S2/c1-42(2)22-29-55(71(109)90-54(21-15-16-33-86-44(4)101)70(108)94-60(39-64(84)105)69(107)87-34-32-63(83)104)91-73(111)58(37-47-23-26-48-17-11-12-18-49(48)35-47)93-74(112)57(36-46-24-27-51(118-10)28-25-46)96-79(117)68(81(8,9)120)99-72(110)56(30-31-62(82)103)92-75(113)59(38-50-41-88-53-20-14-13-19-52(50)53)95-77(115)66(43(3)100)98-76(114)61(40-65(85)106)97-78(116)67(80(6,7)119)89-45(5)102/h11-14,17-20,23-28,35,41-43,54-61,66-68,88,100,119-120H,15-16,21-22,29-34,36-40H2,1-10H3,(H2,82,103)(H2,83,104)(H2,84,105)(H2,85,106)(H,86,101)(H,87,107)(H,89,102)(H,90,109)(H,91,111)(H,92,113)(H,93,112)(H,94,108)(H,95,115)(H,96,117)(H,97,116)(H,98,114)(H,99,110)/t43-,54+,55+,56+,57+,58+,59+,60+,61+,66+,67-,68-/m1/s1
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| InChIKey |
HZVHRWXDXNBSAG-DBMOCJLXSA-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