General Information of the Compound
| Compound ID |
CP0964152
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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-dimethyl-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 |
C138H200N36O30S2
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| Molecular Weight |
2907.474
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H]1CSSC[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)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N2CCC[C@H]2C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)O
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| InChI |
InChI=1S/C138H200N36O30S2/c1-78(2)64-89(142)116(182)163-99(67-83-32-13-8-14-33-83)126(192)168-103(71-87-72-148-77-152-87)129(195)167-102(70-86-46-48-88(175)49-47-86)128(194)170-104-75-205-206-76-105(131(197)161-95(52-55-112(145)178)122(188)166-100(68-84-34-15-9-16-35-84)125(191)159-92(40-21-24-58-141)121(187)164-97(65-79(3)4)123(189)162-96(41-25-59-149-138(146)147)134(200)173-62-28-44-108(173)136(202)174-63-29-45-109(174)137(203)204)169-127(193)101(69-85-36-17-10-18-37-85)165-120(186)91(39-20-23-57-140)155-113(179)73-150-117(183)90(38-19-22-56-139)158-124(190)98(66-82-30-11-7-12-31-82)156-114(180)74-151-132(198)106-42-26-60-171(106)135(201)107-43-27-61-172(107)133(199)81(6)154-119(185)93(50-53-110(143)176)157-115(181)80(5)153-118(184)94(160-130(104)196)51-54-111(144)177/h7-18,30-37,46-49,72,77-81,89-109,175H,19-29,38-45,50-71,73-76,139-142H2,1-6H3,(H2,143,176)(H2,144,177)(H2,145,178)(H,148,152)(H,150,183)(H,151,198)(H,153,184)(H,154,185)(H,155,179)(H,156,180)(H,157,181)(H,158,190)(H,159,191)(H,160,196)(H,161,197)(H,162,189)(H,163,182)(H,164,187)(H,165,186)(H,166,188)(H,167,195)(H,168,192)(H,169,193)(H,170,194)(H,203,204)(H4,146,147,149)/t80-,81-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m0/s1
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| InChIKey |
VOCXANHYYBVTET-FJLKTBADSA-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