General Information of the Compound
| Compound ID |
CP0098923
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| Compound Name |
(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-3-methylpentanoyl]amino]hexanamide
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| Structure |
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| Formula |
C42H68N14O8
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| Molecular Weight |
897.096
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C42H68N14O8/c1-3-24(2)34(40(64)52-30(35(45)59)9-4-5-19-43)56-37(61)31(10-7-21-51-42(48)49)53-38(62)33(23-26-13-17-28(58)18-14-26)55-39(63)32(22-25-11-15-27(57)16-12-25)54-36(60)29(44)8-6-20-50-41(46)47/h11-18,24,29-34,57-58H,3-10,19-23,43-44H2,1-2H3,(H2,45,59)(H,52,64)(H,53,62)(H,54,60)(H,55,63)(H,56,61)(H4,46,47,50)(H4,48,49,51)/t24-,29-,30-,31-,32-,33-,34-/m0/s1
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| InChIKey |
CATQJVYULSTQBK-KOQODJNWSA-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: PT00983, Kappa-type opioid receptor
Protein ID: PT01515, Mu-type opioid receptor
Protein ID: PT01360, Nociceptin receptor