General Information of the Compound
| Compound ID |
CP0472945
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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]amino]-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 |
C112H187BrN34O21
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| Molecular Weight |
2425.849
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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@@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/C112H187BrN34O21/c1-7-9-11-12-13-14-15-16-17-18-19-20-24-46-90(150)132-75(39-26-28-54-115)93(153)141-83(62-70-35-22-21-23-36-70)99(159)135-77(41-30-56-127-109(119)120)94(154)134-76(40-29-55-126-108(117)118)95(155)136-80(51-52-89(116)149)97(157)139-81(43-32-58-129-111(123)124)105(165)147-60-34-45-88(147)104(164)137-78(42-31-57-128-110(121)122)96(156)140-82(61-69(3)4)98(158)143-86(67-148)101(161)142-84(64-73-65-125-68-131-73)100(160)133-74(38-25-27-53-114)92(152)130-66-91(151)146-59-33-44-87(146)103(163)138-79(37-10-8-2)102(162)145-112(5,6)107(168)144-85(106(166)167)63-71-47-49-72(113)50-48-71/h21-23,35-36,47-50,65,68-69,74-88,148H,7-20,24-34,37-46,51-64,66-67,114-115H2,1-6H3,(H2,116,149)(H,125,131)(H,130,152)(H,132,150)(H,133,160)(H,134,154)(H,135,159)(H,136,155)(H,137,164)(H,138,163)(H,139,157)(H,140,156)(H,141,153)(H,142,161)(H,143,158)(H,144,168)(H,145,162)(H,166,167)(H4,117,118,126)(H4,119,120,127)(H4,121,122,128)(H4,123,124,129)/t74-,75-,76-,77-,78-,79-,80-,81-,82-,83-,84-,85-,86-,87-,88-/m0/s1
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| InChIKey |
FAVFJQCPNPIKSQ-LCGYCUFKSA-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