General Information of the Compound
| Compound ID |
CP0088160
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| Compound Name |
2-[(2S)-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]-3-phenylpropanoyl]oxyacetic acid
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| Structure |
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| Formula |
C52H73N11O15S2
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| Molecular Weight |
1156.352
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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)N[C@@H](Cc1ccccc1)C(=O)OCC(O)=O
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| InChI |
InChI=1S/C52H73N11O15S2/c1-5-28(4)43-50(75)56-33(17-18-40(54)65)45(70)58-36(23-41(55)66)47(72)61-38(26-80-79-25-32(53)44(69)57-35(48(73)62-43)21-30-13-15-31(64)16-14-30)51(76)63-19-9-12-39(63)49(74)59-34(20-27(2)3)46(71)60-37(52(77)78-24-42(67)68)22-29-10-7-6-8-11-29/h6-8,10-11,13-16,27-28,32-39,43,64H,5,9,12,17-26,53H2,1-4H3,(H2,54,65)(H2,55,66)(H,56,75)(H,57,69)(H,58,70)(H,59,74)(H,60,71)(H,61,72)(H,62,73)(H,67,68)/t28-,32-,33-,34-,35-,36-,37-,38-,39-,43-/m0/s1
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| InChIKey |
QRVJKPSXBPQXRE-ZDGWERHOSA-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