General Information of the Compound
| Compound ID |
CP0376024
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| Compound Name |
(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-7,10-bis(2-amino-2-oxoethyl)-13-[(2S)-butan-2-yl]-6,9,12,15,18-pentaoxo-16-(thiophen-2-ylmethyl)-1,2-dithia-5,8,11,14,17-pentazacycloicosane-4-carbonyl]-N-[(2S)-1-[(2-amino-2-oxoethyl)amino]-1-oxo-5-(propan-2-ylamino)pentan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C42H67N13O11S3
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| Molecular Weight |
1026.279
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2cccs2)NC(=O)[C@@H](N)CSSC[C@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(C)C)C(=O)NCC(N)=O
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| InChI |
InChI=1S/C42H67N13O11S3/c1-5-22(4)34-41(65)52-28(17-32(45)57)37(61)51-27(16-31(44)56)38(62)53-29(20-69-68-19-24(43)35(59)50-26(39(63)54-34)15-23-9-8-14-67-23)42(66)55-13-7-11-30(55)40(64)49-25(10-6-12-47-21(2)3)36(60)48-18-33(46)58/h8-9,14,21-22,24-30,34,47H,5-7,10-13,15-20,43H2,1-4H3,(H2,44,56)(H2,45,57)(H2,46,58)(H,48,60)(H,49,64)(H,50,59)(H,51,61)(H,52,65)(H,53,62)(H,54,63)/t22-,24-,25-,26-,27-,28-,29-,30-,34-/m0/s1
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| InChIKey |
IOHDHCMWELOJGO-OVCMMVBBSA-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