General Information of the Compound
| Compound ID |
CP0872675
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| Compound Name |
(2S)-N-[(2R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-acetamido-1-[[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1,4-dioxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-amino-2-methyl-1-oxohexan-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 |
C82H118N20O19S2
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| Molecular Weight |
1752.101
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| Canonical SMILES |
CC(=O)NCCCC[C@H](NC(=O)[C@](C)(CCCCN)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)NCC(N)=O
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| InChI |
InChI=1S/C82H118N20O19S2/c1-44(103)66(100-71(112)56(28-30-62(85)106)94-77(118)67(80(4,5)122)92-46(3)105)76(117)97-60(40-51-42-90-54-20-12-11-19-53(51)54)74(115)93-57(29-31-63(86)107)72(113)101-68(81(6,7)123)78(119)98-58(38-47-23-26-52(27-24-47)121-36-34-84)73(114)95-59(39-48-22-25-49-17-9-10-18-50(49)37-48)75(116)102-82(8,32-14-15-33-83)79(120)99-55(21-13-16-35-89-45(2)104)70(111)96-61(41-64(87)108)69(110)91-43-65(88)109/h9-12,17-20,22-27,37,42,44,55-61,66-68,90,103,122-123H,13-16,21,28-36,38-41,43,83-84H2,1-8H3,(H2,85,106)(H2,86,107)(H2,87,108)(H2,88,109)(H,89,104)(H,91,110)(H,92,105)(H,93,115)(H,94,118)(H,95,114)(H,96,111)(H,97,117)(H,98,119)(H,99,120)(H,100,112)(H,101,113)(H,102,116)/t44-,55+,56+,57+,58+,59+,60+,61+,66+,67-,68-,82+/m1/s1
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| InChIKey |
SXIKFYSPTGYTPX-SQJAAADSSA-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