General Information of the Compound
| Compound ID |
CP0525363
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamidobutanoyl]amino]-3-(4-chlorophenyl)propanoyl]amino]-3-pyridin-3-ylpropanoyl]amino]-4-[[(4R,7S,10R,13S)-4-[(2R)-2-[(2-amino-2-oxoethyl)carbamoyl]pyrrolidine-1-carbonyl]-10-[3-(diaminomethylideneamino)propyl]-7-(2-methylpropyl)-6,9,12-trioxo-1,2-dithia-5,8,11-triazacyclotetradec-13-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C52H74ClN15O13S2
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| Molecular Weight |
1216.843
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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)N[C@@H]1CSSC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](CCCNC(N)=N)NC1=O)C(=O)N1CCC[C@@H]1C(=O)NCC(N)=O)C(O)=O
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| InChI |
InChI=1S/C52H74ClN15O13S2/c1-5-32(60-28(4)69)43(72)64-35(20-29-12-14-31(53)15-13-29)46(75)65-36(21-30-9-6-16-57-23-30)47(76)66-37(51(80)81)22-42(71)61-38-25-82-83-26-39(50(79)68-18-8-11-40(68)49(78)59-24-41(54)70)67-45(74)34(19-27(2)3)63-44(73)33(62-48(38)77)10-7-17-58-52(55)56/h6,9,12-16,23,27,32-40H,5,7-8,10-11,17-22,24-26H2,1-4H3,(H2,54,70)(H,59,78)(H,60,69)(H,61,71)(H,62,77)(H,63,73)(H,64,72)(H,65,75)(H,66,76)(H,67,74)(H,80,81)(H4,55,56,58)/t32-,33+,34-,35-,36-,37-,38+,39-,40+/m0/s1
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| InChIKey |
ZUORWVPFHOJZOS-OPXWXIOSSA-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