General Information of the Compound
| Compound ID |
CP0439122
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| Compound Name |
(2S)-1-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[(2S)-2-(benzylamino)-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]-N-[(2S)-1,6-diamino-1-oxohexan-2-yl]pyrrolidine-2-carboxamide
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| Structure |
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| Formula |
C67H104N22O12
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| Molecular Weight |
1409.711
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)CNC(=O)[C@H](Cc1ccc(O)cc1)NCc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@H](C)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(N)=O
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| InChI |
InChI=1S/C67H104N22O12/c1-40(2)34-51(88-62(99)52(36-42-16-6-4-7-17-42)83-55(92)39-80-54(91)38-81-58(95)50(35-43-25-27-45(90)28-26-43)79-37-44-18-8-5-9-19-44)61(98)86-48(22-13-31-77-66(72)73)60(97)85-47(21-12-30-76-65(70)71)59(96)82-41(3)57(94)87-49(23-14-32-78-67(74)75)64(101)89-33-15-24-53(89)63(100)84-46(56(69)93)20-10-11-29-68/h4-9,16-19,25-28,40-41,46-53,79,90H,10-15,20-24,29-39,68H2,1-3H3,(H2,69,93)(H,80,91)(H,81,95)(H,82,96)(H,83,92)(H,84,100)(H,85,97)(H,86,98)(H,87,94)(H,88,99)(H4,70,71,76)(H4,72,73,77)(H4,74,75,78)/t41-,46+,47+,48+,49+,50+,51+,52+,53+/m1/s1
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| InChIKey |
IQXCSYDWAVSEGS-LDLDISLLSA-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: PT01791, Delta-type opioid receptor
Protein ID: PT01460, Kappa-type opioid receptor
Protein ID: PT01549, Mu-type opioid receptor