General Information of the Compound
| Compound ID |
CP0482774
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[2-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[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]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]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 |
C144H235N39O43
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| Molecular Weight |
3200.694
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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)NCCOCCOCCOCCOCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCOCCOCCOCCOCCNC(=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/C144H235N39O43/c1-89(2)71-99(147)127(197)163-83-120(188)167-91(5)125(195)180-114(85-184)137(207)174-108(73-93-79-161-101-23-9-7-21-97(93)101)131(201)176-110(75-95-81-154-87-165-95)133(203)172-106(28-17-37-159-143(150)151)141(211)182-41-19-30-116(182)139(209)178-112(77-122(190)191)135(205)170-104(26-11-14-34-145)129(199)157-39-45-215-49-53-219-57-61-223-65-69-225-67-63-221-59-55-217-51-47-213-43-32-118(186)156-36-16-13-25-103(124(149)194)169-119(187)33-44-214-48-52-218-56-60-222-64-68-226-70-66-224-62-58-220-54-50-216-46-40-158-130(200)105(27-12-15-35-146)171-136(206)113(78-123(192)193)179-140(210)117-31-20-42-183(117)142(212)107(29-18-38-160-144(152)153)173-134(204)111(76-96-82-155-88-166-96)177-132(202)109(74-94-80-162-102-24-10-8-22-98(94)102)175-138(208)115(86-185)181-126(196)92(6)168-121(189)84-164-128(198)100(148)72-90(3)4/h7-10,21-24,79-82,87-92,99-100,103-117,161-162,184-185H,11-20,25-78,83-86,145-148H2,1-6H3,(H2,149,194)(H,154,165)(H,155,166)(H,156,186)(H,157,199)(H,158,200)(H,163,197)(H,164,198)(H,167,188)(H,168,189)(H,169,187)(H,170,205)(H,171,206)(H,172,203)(H,173,204)(H,174,207)(H,175,208)(H,176,201)(H,177,202)(H,178,209)(H,179,210)(H,180,195)(H,181,196)(H,190,191)(H,192,193)(H4,150,151,159)(H4,152,153,160)/t91-,92-,99-,100-,103+,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1
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| InChIKey |
HHSMBKNGYRHBKC-NEXKANLYSA-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