General Information of the Compound
| Compound ID |
CP0449264
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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-(2-methylpropylamino)-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 |
C46H73N13O11S2
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| Molecular Weight |
1048.304
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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)NCC(C)C)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/C46H73N13O11S2/c1-5-26(4)38-45(69)54-30(15-16-37(62)51-21-25(2)3)41(65)56-32(20-35(49)60)42(66)57-33(24-72-71-23-28(48)39(63)55-31(43(67)58-38)19-27-11-7-6-8-12-27)46(70)59-18-10-14-34(59)44(68)53-29(13-9-17-47)40(64)52-22-36(50)61/h6-8,11-12,25-26,28-34,38H,5,9-10,13-24,47-48H2,1-4H3,(H2,49,60)(H2,50,61)(H,51,62)(H,52,64)(H,53,68)(H,54,69)(H,55,63)(H,56,65)(H,57,66)(H,58,67)/t26-,28-,29-,30-,31-,32-,33-,34-,38-/m0/s1
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| InChIKey |
XOOLXJZORYCVKF-MRUTUVJXSA-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