General Information of the Compound
| Compound ID |
CP0540217
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| Compound Name |
(4S)-N-[4-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-acetamido-3-naphthalen-2-ylpropanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-4-(quinolin-2-ylamino)butanoyl]amino]-3-hydroxypropanoyl]amino]-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2R)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-6-(propan-2-ylamino)hexan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-[4-(carbamoylamino)phenyl]-1-oxopropan-2-yl]amino]-3-oxopropyl]phenyl]-2,6-dioxo-1,3-diazinane-4-carboxamide
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| Structure |
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| Formula |
C87H108ClN19O16
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| Molecular Weight |
1711.391
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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](CCNc1ccc2ccccc2n1)NC(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@@H](Cc1ccc2ccccc2c1)NC(C)=O)C(=O)N[C@@H](CCCCNC(C)C)C(=O)N1CCC[C@H]1C(=O)N[C@H](C)C(N)=O
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| InChI |
InChI=1S/C87H108ClN19O16/c1-48(2)40-65(78(114)99-64(18-11-12-37-91-49(3)4)85(121)107-39-13-19-72(107)84(120)93-50(5)75(89)111)100-81(117)68(43-54-25-33-61(34-26-54)96-86(90)122)102-82(118)69(44-53-23-31-60(32-24-53)95-77(113)70-46-74(110)106-87(123)105-70)103-83(119)71(47-108)104-76(112)63(36-38-92-73-35-28-57-15-9-10-17-62(57)97-73)98-80(116)67(42-52-21-29-59(88)30-22-52)101-79(115)66(94-51(6)109)45-55-20-27-56-14-7-8-16-58(56)41-55/h7-10,14-17,20-35,41,48-50,63-72,91,108H,11-13,18-19,36-40,42-47H2,1-6H3,(H2,89,111)(H,92,97)(H,93,120)(H,94,109)(H,95,113)(H,98,116)(H,99,114)(H,100,117)(H,101,115)(H,102,118)(H,103,119)(H,104,112)(H3,90,96,122)(H2,105,106,110,123)/t50-,63+,64+,65+,66-,67-,68+,69+,70+,71+,72+/m1/s1
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| InChIKey |
YOUSEVCNFLUZOQ-VVBTXNTCSA-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