General Information of the Compound
| Compound ID |
CP0961059
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| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,38S,41S,47S)-32,38-bis(4-aminobutyl)-21-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-imidazol-4-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-12,18-bis(3-amino-3-oxopropyl)-29,41-dibenzyl-9,15-bis(2-methylpropyl)-2,8,11,14,17,20,28,31,34,37,40,43,46-tridecaoxo-23,24-dithia-1,7,10,13,16,19,27,30,33,36,39,42,45-tridecazatricyclo[45.3.0.03,7]pentacontane-26-carbonyl]amino]-5-oxopentanoyl]amino]-3-phenylpropanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
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| Structure |
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| Formula |
C144H212N36O30S2
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| Molecular Weight |
2991.636
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H](N)CC(C)C)CSSC[C@@H](C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCCN)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc2ccccc2)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C144H212N36O30S2/c1-82(2)66-93(148)121(187)167-104(71-87-34-15-10-16-35-87)132(198)173-108(75-91-76-154-81-158-91)135(201)172-107(74-90-48-50-92(181)51-49-90)134(200)176-111-80-212-211-79-110(137(203)165-98(53-56-117(150)183)126(192)171-105(72-88-36-17-11-18-37-88)131(197)162-96(42-23-26-60-147)124(190)168-102(68-84(5)6)129(195)166-100(43-27-61-155-144(152)153)139(205)178-63-29-46-114(178)142(208)180-65-31-47-115(180)143(209)210)175-133(199)106(73-89-38-19-12-20-39-89)170-123(189)95(41-22-25-59-146)159-119(185)77-156-122(188)94(40-21-24-58-145)161-130(196)103(70-86-32-13-9-14-33-86)160-120(186)78-157-138(204)112-44-28-62-177(112)141(207)113-45-30-64-179(113)140(206)109(69-85(7)8)174-127(193)99(54-57-118(151)184)163-128(194)101(67-83(3)4)169-125(191)97(164-136(111)202)52-55-116(149)182/h9-20,32-39,48-51,76,81-85,93-115,181H,21-31,40-47,52-75,77-80,145-148H2,1-8H3,(H2,149,182)(H2,150,183)(H2,151,184)(H,154,158)(H,156,188)(H,157,204)(H,159,185)(H,160,186)(H,161,196)(H,162,197)(H,163,194)(H,164,202)(H,165,203)(H,166,195)(H,167,187)(H,168,190)(H,169,191)(H,170,189)(H,171,192)(H,172,201)(H,173,198)(H,174,193)(H,175,199)(H,176,200)(H,209,210)(H4,152,153,155)/t93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-/m0/s1
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| InChIKey |
OFPOZEFXTIZAHE-YZXGFTLRSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor