General Information of the Compound
| Compound ID |
CP0503026
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| Compound Name |
(3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(8R,11R,14S,17S)-17-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-11-methyl-14-(2-methylpropyl)-3,6,9,12,15-pentaoxo-2,5,10,13,16-pentazabicyclo[17.2.2]tricosa-1(21),19,22-trien-8-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C59H77ClN14O15
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| Molecular Weight |
1257.801
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| Canonical SMILES |
CC[C@H](NC(C)=O)C(=O)N[C@@H](Cc1ccc(Cl)cc1)C(=O)N[C@@H](Cc1cccnc1)C(=O)N[C@@H](CC(O)=O)C(=O)N[C@@H]1CC(=O)NCC(=O)Nc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](C)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)cc2
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| InChI |
InChI=1S/C59H77ClN14O15/c1-7-39(66-33(6)75)52(82)69-41(23-34-12-16-37(60)17-13-34)55(85)70-42(25-36-10-8-20-62-28-36)56(86)72-44(27-49(78)79)57(87)71-43-26-47(76)63-29-48(77)67-38-18-14-35(15-19-38)24-45(59(89)74-21-9-11-46(74)58(88)64-31(4)50(61)80)73-54(84)40(22-30(2)3)68-51(81)32(5)65-53(43)83/h8,10,12-20,28,30-32,39-46H,7,9,11,21-27,29H2,1-6H3,(H2,61,80)(H,63,76)(H,64,88)(H,65,83)(H,66,75)(H,67,77)(H,68,81)(H,69,82)(H,70,85)(H,71,87)(H,72,86)(H,73,84)(H,78,79)/t31-,32+,39-,40-,41-,42-,43+,44-,45-,46+/m0/s1
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| InChIKey |
VXJVSLJJNJNFAG-ILPTVHDCSA-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