General Information of the Compound
| Compound ID |
CP0451200
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| Compound Name |
(2S)-1-[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Formula |
C57H92N18O11
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| Molecular Weight |
1205.478
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@@H](N)Cc1ccc(O)cc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C57H92N18O11/c1-5-34(4)47(54(85)72-41(18-12-26-66-57(63)64)55(86)75-27-13-19-44(75)53(84)70-39(48(60)79)16-9-10-24-58)74-50(81)40(17-11-25-65-56(61)62)71-51(82)42(28-33(2)3)73-52(83)43(30-35-14-7-6-8-15-35)69-46(78)32-67-45(77)31-68-49(80)38(59)29-36-20-22-37(76)23-21-36/h6-8,14-15,20-23,33-34,38-44,47,76H,5,9-13,16-19,24-32,58-59H2,1-4H3,(H2,60,79)(H,67,77)(H,68,80)(H,69,78)(H,70,84)(H,71,82)(H,72,85)(H,73,83)(H,74,81)(H4,61,62,65)(H4,63,64,66)/t34-,38-,39-,40-,41-,42-,43-,44-,47-/m0/s1
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| InChIKey |
PKQRJPBKUMUYJS-RDUCGPRXSA-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
Protein ID: PT01200, Delta-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor