General Information of the Compound
| Compound ID |
CP0394555
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-4-methyl-1-oxopentan-2-yl]-1-[(3R,6S,9S,12S,15S)-6-(2-amino-2-oxoethyl)-9-(3-amino-3-oxopropyl)-12-[(2S)-butan-2-yl]-15-[(4-hydroxyphenyl)methyl]-5,8,11,14,17-pentaoxo-1-thia-4,7,10,13,16-pentazacycloicosane-3-carbonyl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C44H67N11O12S
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| Molecular Weight |
974.152
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H67N11O12S/c1-5-24(4)37-43(66)50-27(14-15-33(45)57)39(62)51-30(20-34(46)58)40(63)53-31(22-68-17-7-9-36(60)49-29(41(64)54-37)19-25-10-12-26(56)13-11-25)44(67)55-16-6-8-32(55)42(65)52-28(18-23(2)3)38(61)48-21-35(47)59/h10-13,23-24,27-32,37,56H,5-9,14-22H2,1-4H3,(H2,45,57)(H2,46,58)(H2,47,59)(H,48,61)(H,49,60)(H,50,66)(H,51,62)(H,52,65)(H,53,63)(H,54,64)/t24-,27-,28-,29-,30-,31-,32-,37-/m0/s1
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| InChIKey |
UBZUWPDBCILNBN-VNHOCEMUSA-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