General Information of the Compound
| Compound ID |
CP0473836
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| Compound Name |
(2S)-N-[(2S)-5-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxopentan-2-yl]-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7-(2-amino-2-oxoethyl)-16-benzyl-13-[(2S)-butan-2-yl]-10-[3-[methoxy(methyl)amino]-3-oxopropyl]-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 |
C44H69N13O12S2
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| Molecular Weight |
1036.249
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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(=O)N(C)OC)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C44H69N13O12S2/c1-5-24(2)36-43(67)51-28(15-16-35(60)56(3)69-4)39(63)53-30(20-33(47)58)40(64)54-31(23-71-70-22-26(46)37(61)52-29(41(65)55-36)19-25-11-7-6-8-12-25)44(68)57-18-10-14-32(57)42(66)50-27(13-9-17-45)38(62)49-21-34(48)59/h6-8,11-12,24,26-32,36H,5,9-10,13-23,45-46H2,1-4H3,(H2,47,58)(H2,48,59)(H,49,62)(H,50,66)(H,51,67)(H,52,61)(H,53,63)(H,54,64)(H,55,65)/t24-,26-,27-,28-,29-,30-,31-,32-,36-/m0/s1
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| InChIKey |
AMZPRFFYULYJOF-PFCVTPPASA-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