General Information of the Compound
| Compound ID |
CP0403214
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-[[(2R)-2-amino-3-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]disulfanyl]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]pentanoyl]amino]-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-5-(diaminomethylideneamino)pentanamide
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| Synonyms |
[Cys-Trp-Arg-Nva-Arg-Tyr-NH2]2
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| Structure |
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| Formula |
C80H118N28O14S2
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| Molecular Weight |
1760.14
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| Canonical SMILES |
CCC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](N)CSSC[C@H](N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O
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| InChI |
InChI=1S/C80H118N28O14S2/c1-3-13-55(69(115)101-59(21-11-33-95-79(89)90)73(119)105-61(65(83)111)35-43-23-27-47(109)28-24-43)99-71(117)57(19-9-31-93-77(85)86)103-75(121)63(37-45-39-97-53-17-7-5-15-49(45)53)107-67(113)51(81)41-123-124-42-52(82)68(114)108-64(38-46-40-98-54-18-8-6-16-50(46)54)76(122)104-58(20-10-32-94-78(87)88)72(118)100-56(14-4-2)70(116)102-60(22-12-34-96-80(91)92)74(120)106-62(66(84)112)36-44-25-29-48(110)30-26-44/h5-8,15-18,23-30,39-40,51-52,55-64,97-98,109-110H,3-4,9-14,19-22,31-38,41-42,81-82H2,1-2H3,(H2,83,111)(H2,84,112)(H,99,117)(H,100,118)(H,101,115)(H,102,116)(H,103,121)(H,104,122)(H,105,119)(H,106,120)(H,107,113)(H,108,114)(H4,85,86,93)(H4,87,88,94)(H4,89,90,95)(H4,91,92,96)/t51-,52-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-/m0/s1
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| InChIKey |
QUIHYEFPGVPGCQ-HCHGDIHTSA-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: PT02259, Neuropeptide Y receptor type 1
Protein ID: PT01611, Neuropeptide Y receptor type 2
Protein ID: PT01909, Neuropeptide Y receptor type 4
Clinical Information about the Compound