General Information of the Compound
| Compound ID |
CP0500901
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| Compound Name |
[(2R,3S)-3-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-acetylpyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-5-(8-phenyloctanoylamino)pentanoyl]amino]-3-hydroxypropanoyl]amino]-4-amino-4-oxobutan-2-yl] dihydrogen phosphate
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| Structure |
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| Formula |
C39H64N7O12P
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| Molecular Weight |
853.952
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H]1CCCN1C(C)=O)C(=O)N[C@@H](CCCNC(=O)CCCCCCCc1ccccc1)C(=O)N[C@@H](CO)C(=O)N[C@@H]([C@@H](C)OP(O)(O)=O)C(N)=O
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| InChI |
InChI=1S/C39H64N7O12P/c1-25(2)23-30(43-39(54)32-19-14-22-46(32)27(4)48)37(52)42-29(18-13-21-41-33(49)20-12-7-5-6-9-15-28-16-10-8-11-17-28)36(51)44-31(24-47)38(53)45-34(35(40)50)26(3)58-59(55,56)57/h8,10-11,16-17,25-26,29-32,34,47H,5-7,9,12-15,18-24H2,1-4H3,(H2,40,50)(H,41,49)(H,42,52)(H,43,54)(H,44,51)(H,45,53)(H2,55,56,57)/t26-,29+,30+,31+,32+,34+/m1/s1
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| InChIKey |
LNHXIPPBAPMRIE-AYTHIJHQSA-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