General Information of the Compound
| Compound ID |
CP0550173
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| Compound Name |
(2S)-2-[[(5R,8S,11S,14S,17S,20R)-20-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]-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-triene-5-carbonyl]amino]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C45H66N10O13S2
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| Molecular Weight |
1019.214
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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)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H](N)CCC(N)=O
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| InChI |
InChI=1S/C45H66N10O13S2/c1-23(2)14-30-39(61)51-32(16-25-8-10-28(58)11-9-25)41(63)49-31(15-24(3)4)40(62)52-33(17-56)42(64)55-36(44(66)53-34(18-57)45(67)68)22-70-20-27-7-5-6-26(48-27)19-69-21-35(43(65)50-30)54-38(60)29(46)12-13-37(47)59/h5-11,23-24,29-36,56-58H,12-22,46H2,1-4H3,(H2,47,59)(H,49,63)(H,50,65)(H,51,61)(H,52,62)(H,53,66)(H,54,60)(H,55,64)(H,67,68)/t29-,30-,31-,32-,33-,34-,35-,36-/m0/s1
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| InChIKey |
UOWCFPMSEGDWJC-VTGDPKQBSA-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