General Information of the Compound
| Compound ID |
CP0569983
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| Compound Name |
(2S)-2-[[(5R,8S,11S,14S,17S,20R)-11-(3-amino-3-oxopropyl)-8-(hydroxymethyl)-14-[(4-hydroxyphenyl)methyl]-17-(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]-3-hydroxypropanoic acid
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| Structure |
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| Formula |
C44H62N10O13S2
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| Molecular Weight |
1003.171
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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](CCC(N)=O)NC(=O)[C@H](Cc3ccc(O)cc3)NC1=O)C(=O)N[C@@H](CO)C(O)=O)n2)NC(=O)[C@@H]1CCCN1
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| InChI |
InChI=1S/C44H62N10O13S2/c1-23(2)15-30-39(61)50-31(16-24-8-10-27(57)11-9-24)40(62)48-29(12-13-36(45)58)38(60)51-32(17-55)41(63)54-35(43(65)52-33(18-56)44(66)67)22-69-20-26-6-3-5-25(47-26)19-68-21-34(42(64)49-30)53-37(59)28-7-4-14-46-28/h3,5-6,8-11,23,28-35,46,55-57H,4,7,12-22H2,1-2H3,(H2,45,58)(H,48,62)(H,49,64)(H,50,61)(H,51,60)(H,52,65)(H,53,59)(H,54,63)(H,66,67)/t28-,29-,30-,31-,32-,33-,34-,35-/m0/s1
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| InChIKey |
WKHCBWVUQBHPPE-DZCXQCEKSA-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