General Information of the Compound
| Compound ID |
CP0402847
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| Compound Name |
(3S)-3-[[2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[6-[[(2R)-2-[[(2R)-6-amino-2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-1-[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[2-[[(2R)-2-amino-4-methylpentanoyl]amino]acetyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-5-carbamimidamidopentanoyl]pyrrolidine-2-carbonyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoylamino]hexanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]acetyl]amino]-4-[[(2S,3S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2R)-1-amino-1-oxo-3-sulfanylpropan-2-yl]amino]-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C123H207N47O30S
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| Molecular Weight |
2856.375
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CC(O)=O)NC(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](CCCCN)NC(=O)CCCCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@H]1CCCN1C(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H](Cc1cnc[nH]1)NC(=O)[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CO)NC(=O)[C@@H](C)NC(=O)CNC(=O)[C@H](N)CC(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](CS)C(N)=O
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| InChI |
InChI=1S/C123H207N47O30S/c1-7-66(4)98(118(199)161-81(34-23-47-144-122(135)136)110(191)160-82(38-39-92(129)172)105(186)152-68(6)101(182)163-85(52-70-57-139-63-149-70)113(194)168-90(62-201)99(130)180)169-115(196)87(54-96(176)177)154-95(175)60-148-104(185)75(28-12-16-40-124)155-109(190)80(33-22-46-143-121(133)134)158-106(187)77(29-13-17-41-125)153-93(173)37-9-8-20-44-141-103(184)76(32-21-45-142-120(131)132)156-107(188)78(30-14-18-42-126)157-108(189)79(31-15-19-43-127)159-114(195)88(55-97(178)179)166-117(198)91-36-25-49-170(91)119(200)83(35-24-48-145-123(137)138)162-112(193)86(53-71-58-140-64-150-71)165-111(192)84(51-69-56-146-74-27-11-10-26-72(69)74)164-116(197)89(61-171)167-100(181)67(5)151-94(174)59-147-102(183)73(128)50-65(2)3/h10-11,26-27,56-58,63-68,73,75-91,98,146,171,201H,7-9,12-25,28-55,59-62,124-128H2,1-6H3,(H2,129,172)(H2,130,180)(H,139,149)(H,140,150)(H,141,184)(H,147,183)(H,148,185)(H,151,174)(H,152,186)(H,153,173)(H,154,175)(H,155,190)(H,156,188)(H,157,189)(H,158,187)(H,159,195)(H,160,191)(H,161,199)(H,162,193)(H,163,182)(H,164,197)(H,165,192)(H,166,198)(H,167,181)(H,168,194)(H,169,196)(H,176,177)(H,178,179)(H4,131,132,142)(H4,133,134,143)(H4,135,136,144)(H4,137,138,145)/t66-,67+,68-,73+,75-,76+,77-,78+,79+,80-,81-,82-,83+,84+,85-,86+,87-,88+,89+,90-,91+,98-/m0/s1
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| InChIKey |
NLHGANXJHMXRPV-IQIYGBBESA-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