General Information of the Compound
| Compound ID |
CP0550174
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| Compound Name |
(2S)-3-hydroxy-2-[[(5R,8S,11S,14S,17S,20R)-8-[(1R)-1-hydroxyethyl]-14-[(4-hydroxyphenyl)methyl]-11,17-bis(2-methylpropyl)-7,10,13,16,19-pentaoxo-20-[[(2S)-pyrrolidine-2-carbonyl]amino]-3,22-dithia-6,9,12,15,18,28-hexazabicyclo[22.3.1]octacosa-1(27),24(28),25-triene-5-carbonyl]amino]propanoic acid
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| Structure |
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| Formula |
C46H67N9O12S2
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| Molecular Weight |
1002.227
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CSCc2cccc(CSC[C@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)[C@@H](C)O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C46H67N9O12S2/c1-24(2)16-32-40(60)51-34(18-27-11-13-30(58)14-12-27)41(61)49-33(17-25(3)4)42(62)55-38(26(5)57)45(65)54-37(44(64)52-35(19-56)46(66)67)23-69-21-29-9-6-8-28(48-29)20-68-22-36(43(63)50-32)53-39(59)31-10-7-15-47-31/h6,8-9,11-14,24-26,31-38,47,56-58H,7,10,15-23H2,1-5H3,(H,49,61)(H,50,63)(H,51,60)(H,52,64)(H,53,59)(H,54,65)(H,55,62)(H,66,67)/t26-,31+,32+,33+,34+,35+,36+,37+,38+/m1/s1
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| InChIKey |
ISUSQZFGDDMFEG-AMBSUKFJSA-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