General Information of the Compound
| Compound ID |
CP0378546
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| Compound Name |
(4S,7R,10S,13R,16R,19S)-16-(2-amino-2-oxoethyl)-13-(3-amino-3-oxopropyl)-19-((R)-1-((R)-2-(2-aminoacetamido)-4-methylpentanoyl)pyrrolidine-2-carboxamido)-10-sec-butyl-7-(4-hydroxybenzyl)-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carboxylic acid
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| Structure |
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| Formula |
C43H65N11O13S2
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| Molecular Weight |
1008.191
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| Canonical SMILES |
CC[C@@H](C)[C@@H]1NC(=O)[C@@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CSSC[C@@H](NC(=O)[C@@H](Cc2ccc(O)cc2)NC1=O)C(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CC(C)C)NC(=O)CN
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| InChI |
InChI=1S/C43H65N11O13S2/c1-5-22(4)35-41(64)50-26(16-23-8-10-24(55)11-9-23)37(60)52-30(43(66)67)20-69-68-19-29(39(62)49-27(17-33(46)57)38(61)48-25(36(59)53-35)12-13-32(45)56)51-40(63)31-7-6-14-54(31)42(65)28(15-21(2)3)47-34(58)18-44/h8-11,21-22,25-31,35,55H,5-7,12-20,44H2,1-4H3,(H2,45,56)(H2,46,57)(H,47,58)(H,48,61)(H,49,62)(H,50,64)(H,51,63)(H,52,60)(H,53,59)(H,66,67)/t22-,25-,26-,27-,28-,29-,30-,31-,35+/m1/s1
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| InChIKey |
XTBKTMLALBDASM-DNWBJGQSSA-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