General Information of the Compound
| Compound ID |
CP0241554
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| Compound Name |
methyl (2S)-1-[(2R)-2-[[(2S)-2-[[(2S,3S)-2-[[(3S,4S)-4-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-hydroxypropanoyl]amino]-4-methylpentanoyl]-methylamino]-5-oxopentanoyl]amino]-3-hydroxy-6-methylheptanoyl]amino]-3-methylpentanoyl]amino]propanoyl]-methylamino]-3-phenylpropanoyl]pyrrolidine-2-carboxylate
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| Structure |
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| Formula |
C48H78N8O12
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| Molecular Weight |
959.196
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)C[C@H](O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)N(C)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)O)C(=O)N[C@@H](C)C(=O)N(C)[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OC
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| InChI |
InChI=1S/C48H78N8O12/c1-12-29(6)41(44(63)50-30(7)45(64)55(10)37(25-32-17-14-13-15-18-32)47(66)56-22-16-19-36(56)48(67)68-11)53-40(60)26-38(58)33(23-27(2)3)51-43(62)35(20-21-39(49)59)54(9)46(65)34(24-28(4)5)52-42(61)31(8)57/h13-15,17-18,27-31,33-38,41,57-58H,12,16,19-26H2,1-11H3,(H2,49,59)(H,50,63)(H,51,62)(H,52,61)(H,53,60)/t29-,30-,31-,33-,34-,35-,36-,37+,38-,41-/m0/s1
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| InChIKey |
LRAVCRYIDZOXGD-YACSFGTRSA-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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