General Information of the Compound
| Compound ID |
CP0426218
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[[(2R)-6-amino-1-[[(2R)-1-[[6-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S,3R)-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[[(2S)-4-amino-1-[(2S)-2-[[(2S)-5-carbamimidamido-1-[[(2S,3R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-6-oxohexyl]amino]-5-carbamimidamido-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxohexan-2-yl]amino]-3-[[(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]-4-oxobutanoic acid
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| Structure |
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| Formula |
C122H206N46O33S
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| Molecular Weight |
2877.346
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| Canonical SMILES |
CC(C)C[C@@H](N)C(=O)NCC(=O)N[C@H](C)C(=O)N[C@H](CO)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](Cc1cnc[nH]1)C(=O)N[C@H](CCCNC(N)=N)C(=O)N1CCC[C@@H]1C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCCN)C(=O)N[C@H](CCCNC(N)=N)C(=O)NCCCCCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CS)C(O)=O
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| InChI |
InChI=1S/C122H206N46O33S/c1-62(2)49-69(127)98(180)146-58-93(176)148-63(3)97(179)163-85(59-169)111(193)157-79(50-66-56-145-70-26-9-8-25-68(66)70)106(188)158-80(51-67-57-139-61-147-67)107(189)156-78(34-22-46-144-122(137)138)116(198)167-47-23-36-88(167)113(195)160-83(55-94(177)178)110(192)154-74(29-12-16-40-125)102(184)151-73(28-11-15-39-124)101(183)150-71(31-19-43-141-119(131)132)99(181)140-42-18-6-7-37-92(175)149-72(27-10-14-38-123)100(182)153-76(32-20-44-142-120(133)134)103(185)152-75(30-13-17-41-126)104(186)165-95(64(4)170)114(196)161-82(53-90(129)173)108(190)159-81(52-89(128)172)109(191)162-84(54-91(130)174)117(199)168-48-24-35-87(168)112(194)155-77(33-21-45-143-121(135)136)105(187)166-96(65(5)171)115(197)164-86(60-202)118(200)201/h8-9,25-26,56-57,61-65,69,71-88,95-96,145,169-171,202H,6-7,10-24,27-55,58-60,123-127H2,1-5H3,(H2,128,172)(H2,129,173)(H2,130,174)(H,139,147)(H,140,181)(H,146,180)(H,148,176)(H,149,175)(H,150,183)(H,151,184)(H,152,185)(H,153,182)(H,154,192)(H,155,194)(H,156,189)(H,157,193)(H,158,188)(H,159,190)(H,160,195)(H,161,196)(H,162,191)(H,163,179)(H,164,197)(H,165,186)(H,166,187)(H,177,178)(H,200,201)(H4,131,132,141)(H4,133,134,142)(H4,135,136,143)(H4,137,138,144)/t63-,64-,65-,69-,71-,72+,73-,74-,75+,76+,77+,78-,79-,80-,81+,82+,83-,84+,85-,86+,87+,88-,95+,96+/m1/s1
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| InChIKey |
VUPWDSAIYNFQPO-CLCNEYALSA-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