General Information of the Compound
| Compound ID |
CP0890954
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| Compound Name |
2-((3S,6R,11R,14R,20S,28aS)-11-amino-6-carbamoyl-20-(cyclohexylmethyl)-27-hydroxy-1,4,12,15,18,21,24-heptaoxo-3-phenethylhexacosahydropyrrolo[2,1-j][1,2,5,8,11,14,17,20,23]dithiaheptaazacyclohexacosin-14-yl)acetic acid
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| Structure |
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| Formula |
C38H55N9O11S2
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| Molecular Weight |
878.044
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| Canonical SMILES |
NC(=O)[C@@H]1CSSC[C@H](N)C(=O)N[C@H](CC(=O)O)C(=O)NCC(=O)N[C@@H](CC2CCCCC2)C(=O)NCC(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@@H](CCc2ccccc2)C(=O)N1
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| InChI |
InChI=1S/C38H55N9O11S2/c39-24-19-59-60-20-28(33(40)53)46-37(57)25(12-11-21-7-3-1-4-8-21)44-38(58)29-14-23(48)18-47(29)31(50)17-42-35(55)26(13-22-9-5-2-6-10-22)43-30(49)16-41-36(56)27(15-32(51)52)45-34(24)54/h1,3-4,7-8,22-29,48H,2,5-6,9-20,39H2,(H2,40,53)(H,41,56)(H,42,55)(H,43,49)(H,44,58)(H,45,54)(H,46,57)(H,51,52)/t23-,24+,25+,26+,27-,28+,29+/m1/s1
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| InChIKey |
OCGQSVFDGSNQSB-LIGIHHMDSA-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