General Information of the Compound
| Compound ID |
CP0466117
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| Compound Name |
(2S,3S)-N-[(2S)-1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-3-(4-hydroxy-2,6-dimethylphenyl)-2-methylpropanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]pentanoyl]amino]-3-methylpentanamide
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| Formula |
C49H78N14O9
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| Molecular Weight |
1007.252
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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](C)Cc1c(C)cc(O)cc1C)C(=O)N[C@@H](CCCNC(N)=N)C(N)=O
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| InChI |
InChI=1S/C49H78N14O9/c1-8-28(4)41(47(72)60-35(42(50)67)16-12-18-55-48(51)52)63-44(69)36(17-13-19-56-49(53)54)61-45(70)37(20-27(2)3)62-46(71)38(24-32-14-10-9-11-15-32)59-40(66)26-57-39(65)25-58-43(68)31(7)23-34-29(5)21-33(64)22-30(34)6/h9-11,14-15,21-22,27-28,31,35-38,41,64H,8,12-13,16-20,23-26H2,1-7H3,(H2,50,67)(H,57,65)(H,58,68)(H,59,66)(H,60,72)(H,61,70)(H,62,71)(H,63,69)(H4,51,52,55)(H4,53,54,56)/t28-,31-,35-,36-,37-,38-,41-/m0/s1
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| InChIKey |
IMAPHLUZSKKZIP-AUSZWPCGSA-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