General Information of the Compound
| Compound ID |
CP0538667
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| Compound Name |
(2S)-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-6-(octanoylamino)-1-oxohexan-2-yl]-1-[(4R,7S,10S,13S,16S)-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-carboxamide
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| Structure |
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| Formula |
C51H80N12O13S2
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| Molecular Weight |
1133.406
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| Canonical SMILES |
CCCCCCCC(=O)NCCCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSSCCC(=O)N[C@@H](Cc2ccc(O)cc2)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C51H80N12O13S2/c1-4-6-7-8-9-15-42(68)55-23-11-10-13-33(45(70)56-28-41(54)67)58-49(74)38-14-12-24-63(38)51(76)37-29-78-77-25-22-43(69)57-35(26-31-16-18-32(64)19-17-31)48(73)62-44(30(3)5-2)50(75)59-34(20-21-39(52)65)46(71)60-36(27-40(53)66)47(72)61-37/h16-19,30,33-38,44,64H,4-15,20-29H2,1-3H3,(H2,52,65)(H2,53,66)(H2,54,67)(H,55,68)(H,56,70)(H,57,69)(H,58,74)(H,59,75)(H,60,71)(H,61,72)(H,62,73)/t30-,33-,34-,35-,36-,37-,38-,44-/m0/s1
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| InChIKey |
OCJRQSWYYGBPSW-QDDBMWTDSA-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