General Information of the Compound
| Compound ID |
CP0466498
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-10-(3-amino-3-oxopropyl)-16-benzyl-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-5-(3-methylbutylamino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C47H75N13O11S2
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| Molecular Weight |
1062.331
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2ccccc2)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](CCCNCCC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C47H75N13O11S2/c1-5-27(4)39-46(70)55-31(15-16-36(49)61)42(66)57-33(22-37(50)62)43(67)58-34(25-73-72-24-29(48)40(64)56-32(44(68)59-39)21-28-11-7-6-8-12-28)47(71)60-20-10-14-35(60)45(69)54-30(41(65)53-23-38(51)63)13-9-18-52-19-17-26(2)3/h6-8,11-12,26-27,29-35,39,52H,5,9-10,13-25,48H2,1-4H3,(H2,49,61)(H2,50,62)(H2,51,63)(H,53,65)(H,54,69)(H,55,70)(H,56,64)(H,57,66)(H,58,67)(H,59,68)/t27-,29-,30-,31-,32-,33-,34-,35-,39-/m0/s1
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| InChIKey |
WDTRQOKWGIZYIH-LMFHWLLXSA-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