General Information of the Compound
| Compound ID |
CP0458823
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-(hydroxyamino)-3-oxopropyl]-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 |
C42H65N13O12S2
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| Molecular Weight |
1008.195
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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](CCC(=O)NO)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H65N13O12S2/c1-3-22(2)34-41(65)49-26(13-14-33(58)54-67)37(61)51-28(18-31(45)56)38(62)52-29(21-69-68-20-24(44)35(59)50-27(39(63)53-34)17-23-9-5-4-6-10-23)42(66)55-16-8-12-30(55)40(64)48-25(11-7-15-43)36(60)47-19-32(46)57/h4-6,9-10,22,24-30,34,67H,3,7-8,11-21,43-44H2,1-2H3,(H2,45,56)(H2,46,57)(H,47,60)(H,48,64)(H,49,65)(H,50,59)(H,51,61)(H,52,62)(H,53,63)(H,54,58)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
YFMNEBHLLIAEJL-OVCMMVBBSA-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