General Information of the Compound
| Compound ID |
CP0460920
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| Compound Name |
(2S)-2-[[2-[[(2S)-2-[[(2S)-1-[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-(hexadecanoylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-5-carbamimidamidopentanoyl]-methylamino]-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]hexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoyl]amino]-2-methylpropanoyl]amino]-3-(4-bromophenyl)propanoic acid
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| Structure |
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| Formula |
C113H189BrN34O21
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| Molecular Weight |
2439.876
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| Canonical SMILES |
CCCCCCCCCCCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](CC(C)C)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCC)C(=O)NC(C)(C)C(=O)N[C@@H](Cc1ccc(Br)cc1)C(O)=O
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| InChI |
InChI=1S/C113H189BrN34O21/c1-8-10-12-13-14-15-16-17-18-19-20-21-25-47-91(151)133-76(40-27-29-55-116)94(154)141-83(63-71-36-23-22-24-37-71)98(158)136-78(42-31-57-128-110(120)121)95(155)135-77(41-30-56-127-109(118)119)96(156)137-80(52-53-90(117)150)97(157)139-82(44-33-59-130-112(124)125)106(166)148-61-35-46-88(148)103(163)140-81(43-32-58-129-111(122)123)105(165)146(7)89(62-70(3)4)104(164)143-86(68-149)100(160)142-84(65-74-66-126-69-132-74)99(159)134-75(39-26-28-54-115)93(153)131-67-92(152)147-60-34-45-87(147)102(162)138-79(38-11-9-2)101(161)145-113(5,6)108(169)144-85(107(167)168)64-72-48-50-73(114)51-49-72/h22-24,36-37,48-51,66,69-70,75-89,149H,8-21,25-35,38-47,52-65,67-68,115-116H2,1-7H3,(H2,117,150)(H,126,132)(H,131,153)(H,133,151)(H,134,159)(H,135,155)(H,136,158)(H,137,156)(H,138,162)(H,139,157)(H,140,163)(H,141,154)(H,142,160)(H,143,164)(H,144,169)(H,145,161)(H,167,168)(H4,118,119,127)(H4,120,121,128)(H4,122,123,129)(H4,124,125,130)/t75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-,89-/m0/s1
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| InChIKey |
GQNWIKBXYGWSFC-KZVYWKKZSA-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