General Information of the Compound
| Compound ID |
CP0440074
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| Compound Name |
2-[[(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-[4-[[(4S)-2,6-dioxo-1,3-diazinane-4-carbonyl]amino]phenyl]propanoyl]amino]-3-[4-(carbamoylamino)phenyl]propanoyl]amino]-4-methylpentanoyl]amino]-4-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-4-oxobutyl]amino]-2-cyclohexylacetic acid
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| Structure |
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| Formula |
C85H105ClN18O18
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| Molecular Weight |
1702.336
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc(NC(N)=O)cc1)NC(=O)[C@H](Cc1ccc(NC(=O)[C@@H]2CC(=O)NC(=O)N2)cc1)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cccnc1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCNC(C1CCCCC1)C(O)=O)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C85H105ClN18O18/c1-46(2)36-61(74(110)95-60(32-34-90-71(83(119)120)55-14-6-5-7-15-55)82(118)104-35-11-17-69(104)81(117)91-47(3)72(87)108)96-76(112)64(39-51-23-30-59(31-24-51)94-84(88)121)98-78(114)65(40-50-21-28-58(29-22-50)93-73(109)67-43-70(107)103-85(122)102-67)100-80(116)68(45-105)101-79(115)66(42-53-12-10-33-89-44-53)99-77(113)63(38-49-19-26-57(86)27-20-49)97-75(111)62(92-48(4)106)41-52-18-25-54-13-8-9-16-56(54)37-52/h8-10,12-13,16,18-31,33,37,44,46-47,55,60-69,71,90,105H,5-7,11,14-15,17,32,34-36,38-43,45H2,1-4H3,(H2,87,108)(H,91,117)(H,92,106)(H,93,109)(H,95,110)(H,96,112)(H,97,111)(H,98,114)(H,99,113)(H,100,116)(H,101,115)(H,119,120)(H3,88,94,121)(H2,102,103,107,122)/t47-,60+,61+,62-,63-,64+,65+,66+,67+,68+,69+,71?/m1/s1
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| InChIKey |
WJHBEZMZLSEXIP-UXRZXRSKSA-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