General Information of the Compound
| Compound ID |
CP0451299
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[2-[2-[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]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-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 |
C136H219N39O39
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| Molecular Weight |
3024.482
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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)NCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCNC(=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(N)=O
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| InChI |
InChI=1S/C136H219N39O39/c1-81(2)63-91(139)119(189)155-75-112(180)159-83(5)117(187)172-106(77-176)129(199)166-100(65-85-71-153-93-23-9-7-21-89(85)93)123(193)168-102(67-87-73-146-79-157-87)125(195)164-98(28-17-37-151-135(142)143)133(203)174-41-19-30-108(174)131(201)170-104(69-114(182)183)127(197)162-96(26-11-14-34-137)121(191)149-39-45-207-49-53-211-57-61-213-59-55-209-51-47-205-43-32-110(178)148-36-16-13-25-95(116(141)186)161-111(179)33-44-206-48-52-210-56-60-214-62-58-212-54-50-208-46-40-150-122(192)97(27-12-15-35-138)163-128(198)105(70-115(184)185)171-132(202)109-31-20-42-175(109)134(204)99(29-18-38-152-136(144)145)165-126(196)103(68-88-74-147-80-158-88)169-124(194)101(66-86-72-154-94-24-10-8-22-90(86)94)167-130(200)107(78-177)173-118(188)84(6)160-113(181)76-156-120(190)92(140)64-82(3)4/h7-10,21-24,71-74,79-84,91-92,95-109,153-154,176-177H,11-20,25-70,75-78,137-140H2,1-6H3,(H2,141,186)(H,146,157)(H,147,158)(H,148,178)(H,149,191)(H,150,192)(H,155,189)(H,156,190)(H,159,180)(H,160,181)(H,161,179)(H,162,197)(H,163,198)(H,164,195)(H,165,196)(H,166,199)(H,167,200)(H,168,193)(H,169,194)(H,170,201)(H,171,202)(H,172,187)(H,173,188)(H,182,183)(H,184,185)(H4,142,143,151)(H4,144,145,152)/t83-,84-,91-,92-,95+,96-,97-,98-,99-,100-,101-,102-,103-,104-,105-,106-,107-,108-,109-/m1/s1
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| InChIKey |
YHRWGOLXMKNPGQ-GNVHXFOQSA-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