General Information of the Compound
| Compound ID |
CP0578393
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| Compound Name |
(2S)-N-[(5R,8S,11S,14S,17S,20R)-5-[(2S)-2-acetylpyrrolidine-1-carbonyl]-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-trien-20-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C48H69N9O10S2
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| Molecular Weight |
996.267
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N1CCC[C@H]1C(C)=O)n2)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C48H69N9O10S2/c1-27(2)19-35-43(62)53-37(21-30-13-15-33(60)16-14-30)45(64)51-36(20-28(3)4)44(63)54-38(22-58)46(65)56-40(48(67)57-18-8-12-41(57)29(5)59)26-69-24-32-10-6-9-31(50-32)23-68-25-39(47(66)52-35)55-42(61)34-11-7-17-49-34/h6,9-10,13-16,27-28,34-41,49,58,60H,7-8,11-12,17-26H2,1-5H3,(H,51,64)(H,52,66)(H,53,62)(H,54,63)(H,55,61)(H,56,65)/t34-,35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
JTTYNOYKHUQWMN-PVEGFDORSA-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