General Information of the Compound
| Compound ID |
CP0969533
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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,9R,14R,17S,20S,26S,29S,35S)-9-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(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]propanoyl]amino]-5-oxopentanoyl]amino]propanoyl]amino]-5-oxopentanoyl]amino]-20,26-bis(4-aminobutyl)-17,29-dibenzyl-2,8,16,19,22,25,28,31,34-nonaoxo-11,12-dithia-1,7,15,18,21,24,27,30,33-nonazatricyclo[33.3.0.03,7]octatriacontane-14-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](CCC(N)=O)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](C)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)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)117(183)163-100(67-83-32-13-8-14-33-83)128(194)168-103(71-87-72-148-77-152-87)130(196)167-99(70-86-46-48-88(175)49-47-86)124(190)154-81(6)116(182)157-93(50-53-110(143)176)119(185)153-80(5)115(181)158-94(51-54-111(144)177)123(189)170-105-76-206-205-75-104(131(197)161-95(52-55-112(145)178)122(188)166-101(68-84-34-15-9-16-35-84)127(193)160-92(40-21-24-58-141)121(187)164-97(65-79(3)4)125(191)162-96(41-25-59-149-138(146)147)133(199)172-61-27-44-108(172)136(202)174-63-29-45-109(174)137(203)204)169-129(195)102(69-85-36-17-10-18-37-85)165-120(186)91(39-20-23-57-140)155-113(179)73-150-118(184)90(38-19-22-56-139)159-126(192)98(66-82-30-11-7-12-31-82)156-114(180)74-151-132(198)106-42-26-60-171(106)135(201)107-43-28-62-173(107)134(105)200/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,150,184)(H,151,198)(H,153,185)(H,154,190)(H,155,179)(H,156,180)(H,157,182)(H,158,181)(H,159,192)(H,160,193)(H,161,197)(H,162,191)(H,163,183)(H,164,187)(H,165,186)(H,166,188)(H,167,196)(H,168,194)(H,169,195)(H,170,189)(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 |
GFJIGFAYANZPPE-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