General Information of the Compound
| Compound ID |
CP0451266
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| Compound Name |
(2R)-N-[(2R)-1-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[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]propanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]-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-carboxamide
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| Structure |
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| Formula |
C126H203N39O31
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| Molecular Weight |
2760.252
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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](C)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](C)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/C126H203N39O31/c1-73(2)57-85(129)111(177)145-67-104(170)149-75(5)107(173)162-98(69-166)119(185)158-94(59-79-63-143-87-25-11-9-23-83(79)87)115(181)160-96(61-81-65-136-71-147-81)117(183)156-92(30-19-39-141-125(132)133)123(189)164-43-21-32-100(164)121(187)151-77(7)109(175)154-90(28-13-16-36-127)113(179)139-41-47-193-51-55-195-53-49-191-45-34-102(168)138-38-18-15-27-89(106(131)172)153-103(169)35-46-192-50-54-196-56-52-194-48-42-140-114(180)91(29-14-17-37-128)155-110(176)78(8)152-122(188)101-33-22-44-165(101)124(190)93(31-20-40-142-126(134)135)157-118(184)97(62-82-66-137-72-148-82)161-116(182)95(60-80-64-144-88-26-12-10-24-84(80)88)159-120(186)99(70-167)163-108(174)76(6)150-105(171)68-146-112(178)86(130)58-74(3)4/h9-12,23-26,63-66,71-78,85-86,89-101,143-144,166-167H,13-22,27-62,67-70,127-130H2,1-8H3,(H2,131,172)(H,136,147)(H,137,148)(H,138,168)(H,139,179)(H,140,180)(H,145,177)(H,146,178)(H,149,170)(H,150,171)(H,151,187)(H,152,188)(H,153,169)(H,154,175)(H,155,176)(H,156,183)(H,157,184)(H,158,185)(H,159,186)(H,160,181)(H,161,182)(H,162,173)(H,163,174)(H4,132,133,141)(H4,134,135,142)/t75-,76-,77-,78-,85-,86-,89+,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m1/s1
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| InChIKey |
QENILVUXRIRSJG-CDSNNWPASA-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