General Information of the Compound
| Compound ID |
CP0436227
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| Compound Name |
(2S)-N-[(2S)-4-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxobutan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[2-(methylamino)-2-oxoethyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C41H63N13O11S2
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| Molecular Weight |
978.169
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(=O)NC)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C41H63N13O11S2/c1-4-21(2)33-40(64)51-27(17-32(57)46-3)37(61)50-26(16-30(44)55)36(60)52-28(20-67-66-19-23(43)34(58)49-25(38(62)53-33)15-22-9-6-5-7-10-22)41(65)54-14-8-11-29(54)39(63)48-24(12-13-42)35(59)47-18-31(45)56/h5-7,9-10,21,23-29,33H,4,8,11-20,42-43H2,1-3H3,(H2,44,55)(H2,45,56)(H,46,57)(H,47,59)(H,48,63)(H,49,58)(H,50,61)(H,51,64)(H,52,60)(H,53,62)/t21-,23-,24-,25-,26-,27-,28-,29-,33-/m0/s1
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| InChIKey |
MLQGJWKVPTWZAE-VIZGXHJBSA-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