General Information of the Compound
| Compound ID |
CP0270205
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| Compound Name |
2-[2-[[(2S)-2-[[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-13-[(2S)-butan-2-yl]-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]acetyl]oxyacetic acid
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| Structure |
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| Formula |
C45H67N11O15S2
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| Molecular Weight |
1066.227
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H](N)CSSC[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(=O)OCC(O)=O
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| InChI |
InChI=1S/C45H67N11O15S2/c1-5-23(4)37-44(69)50-27(12-13-33(47)58)40(65)52-30(17-34(48)59)41(66)54-31(21-73-72-20-26(46)38(63)51-29(42(67)55-37)16-24-8-10-25(57)11-9-24)45(70)56-14-6-7-32(56)43(68)53-28(15-22(2)3)39(64)49-18-36(62)71-19-35(60)61/h8-11,22-23,26-32,37,57H,5-7,12-21,46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,64)(H,50,69)(H,51,63)(H,52,65)(H,53,68)(H,54,66)(H,55,67)(H,60,61)/t23-,26-,27-,28-,29-,30-,31-,32-,37-/m0/s1
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| InChIKey |
WJUBUQDSQKKTFJ-GIISNQDKSA-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