General Information of the Compound
| Compound ID |
CP0964966
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| Compound Name |
(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-5-amino-5-oxo-2-[[(3S,9S,12S,15S,18S,21R,26R,29S,32S,38S,41S,47S)-9,15,32,38-tetrakis(4-aminobutyl)-21-[[(2R)-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-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]pentanoyl]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 |
C144H214N38O30S2
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| Molecular Weight |
3021.666
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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](CCCCN)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCCN)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/C144H214N38O30S2/c1-84(2)70-93(150)121(189)171-105(73-87-34-11-6-12-35-87)132(200)176-109(77-91-78-156-83-160-91)135(203)175-108(76-90-50-52-92(183)53-51-90)134(202)178-110-81-213-214-82-111(137(205)168-100(56-59-118(153)186)128(196)174-106(74-88-36-13-7-14-37-88)131(199)165-97(43-20-25-63-148)125(193)172-103(71-85(3)4)129(197)170-102(45-27-65-157-144(154)155)140(208)181-68-30-48-114(181)142(210)182-69-31-49-115(182)143(211)212)177-133(201)107(75-89-38-15-8-16-39-89)173-123(191)95(41-18-23-61-146)161-119(187)79-158-122(190)94(40-17-22-60-145)163-130(198)104(72-86-32-9-5-10-33-86)162-120(188)80-159-138(206)112-46-28-66-179(112)141(209)113-47-29-67-180(113)139(207)101(44-21-26-64-149)169-127(195)99(55-58-117(152)185)166-124(192)96(42-19-24-62-147)164-126(194)98(167-136(110)204)54-57-116(151)184/h5-16,32-39,50-53,78,83-85,93-115,183H,17-31,40-49,54-77,79-82,145-150H2,1-4H3,(H2,151,184)(H2,152,185)(H2,153,186)(H,156,160)(H,158,190)(H,159,206)(H,161,187)(H,162,188)(H,163,198)(H,164,194)(H,165,199)(H,166,192)(H,167,204)(H,168,205)(H,169,195)(H,170,197)(H,171,189)(H,172,193)(H,173,191)(H,174,196)(H,175,203)(H,176,200)(H,177,201)(H,178,202)(H,211,212)(H4,154,155,157)/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 |
OUFAADNZNCCMJZ-BFHRVAIGSA-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