General Information of the Compound
| Compound ID |
CP0872677
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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]-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 |
C82H116N18O19S2
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| Molecular Weight |
1722.071
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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](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](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/C82H116N18O19S2/c1-43(2)22-29-56(72(110)91-55(21-15-16-35-87-45(4)102)71(109)96-62(41-66(86)107)70(108)88-36-34-65(85)106)92-75(113)60(39-48-23-26-49-17-11-12-18-50(49)37-48)95-76(114)59(38-47-24-27-52(119-10)28-25-47)98-80(118)69(82(8,9)121)100-74(112)58(31-33-64(84)105)93-77(115)61(40-51-42-89-54-20-14-13-19-53(51)54)97-78(116)67(44(3)101)99-73(111)57(30-32-63(83)104)94-79(117)68(81(6,7)120)90-46(5)103/h11-14,17-20,23-28,37,42-44,55-62,67-69,89,101,120-121H,15-16,21-22,29-36,38-41H2,1-10H3,(H2,83,104)(H2,84,105)(H2,85,106)(H2,86,107)(H,87,102)(H,88,108)(H,90,103)(H,91,110)(H,92,113)(H,93,115)(H,94,117)(H,95,114)(H,96,109)(H,97,116)(H,98,118)(H,99,111)(H,100,112)/t44-,55+,56+,57+,58+,59+,60+,61+,62+,67+,68-,69-/m1/s1
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| InChIKey |
MCAZPWRSLXZDRY-QVOFHFLQSA-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