General Information of the Compound
| Compound ID |
CP0505920
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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-[[(5R,8R,11S,14S)-14-[(2R)-2-[[(2S)-1-amino-1-oxopropan-2-yl]carbamoyl]pyrrolidine-1-carbonyl]-11-(2-methylpropyl)-3,6,9,12-tetraoxo-8-(pyridin-3-ylmethyl)-2,7,10,13-tetrazabicyclo[14.2.2]icosa-1(18),16,19-trien-5-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C62H77ClN14O14
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| Molecular Weight |
1277.835
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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)Nc2ccc(C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](Cc3cccnc3)NC1=O)C(=O)N1CCC[C@@H]1C(=O)N[C@@H](C)C(N)=O)cc2
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| InChI |
InChI=1S/C62H77ClN14O14/c1-6-42(68-35(5)78)54(83)71-44(25-36-13-17-40(63)18-14-36)56(85)72-46(28-39-11-8-22-66-32-39)58(87)75-48(30-52(80)81)60(89)74-47-29-51(79)69-41-19-15-37(16-20-41)26-49(62(91)77-23-9-12-50(77)61(90)67-34(4)53(64)82)76-55(84)43(24-33(2)3)70-57(86)45(73-59(47)88)27-38-10-7-21-65-31-38/h7-8,10-11,13-22,31-34,42-50H,6,9,12,23-30H2,1-5H3,(H2,64,82)(H,67,90)(H,68,78)(H,69,79)(H,70,86)(H,71,83)(H,72,85)(H,73,88)(H,74,89)(H,75,87)(H,76,84)(H,80,81)/t34-,42-,43-,44-,45+,46-,47+,48-,49-,50+/m0/s1
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| InChIKey |
PCIBUHVDZAWXQX-BMRUJSFTSA-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