General Information of the Compound
| Compound ID |
CP0430359
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| Compound Name |
(3R)-4-[[(2R)-6-amino-1-[2-[2-[2-[3-[[(5S)-6-amino-5-[3-[2-[2-[2-[[(2R)-6-amino-2-[[(2R)-2-[[(2R)-2-[[(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]amino]propanoyl]amino]-3-carboxypropanoyl]amino]hexanoyl]amino]ethoxy]ethoxy]ethoxy]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethylamino]-1-oxohexan-2-yl]amino]-3-[[(2R)-2-[[(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]amino]propanoyl]amino]-4-oxobutanoic acid
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| Structure |
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| Formula |
C124H199N39O35
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| Molecular Weight |
2796.194
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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)N[C@H](C)C(=O)N[C@H](CC(O)=O)C(=O)N[C@H](CCCCN)C(=O)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=O)[C@@H](CCCCN)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)NC(=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/C124H199N39O35/c1-69(2)51-81(127)109(179)143-63-100(168)147-71(5)105(175)162-96(65-164)121(191)158-90(53-75-59-141-83-23-11-9-21-79(75)83)115(185)160-92(55-77-61-134-67-145-77)117(187)154-88(28-19-35-139-123(130)131)113(183)149-73(7)107(177)156-94(57-102(170)171)119(189)152-86(26-13-16-32-125)111(181)137-37-41-195-45-49-197-47-43-193-39-30-98(166)136-34-18-15-25-85(104(129)174)151-99(167)31-40-194-44-48-198-50-46-196-42-38-138-112(182)87(27-14-17-33-126)153-120(190)95(58-103(172)173)157-108(178)74(8)150-114(184)89(29-20-36-140-124(132)133)155-118(188)93(56-78-62-135-68-146-78)161-116(186)91(54-76-60-142-84-24-12-10-22-80(76)84)159-122(192)97(66-165)163-106(176)72(6)148-101(169)64-144-110(180)82(128)52-70(3)4/h9-12,21-24,59-62,67-74,81-82,85-97,141-142,164-165H,13-20,25-58,63-66,125-128H2,1-8H3,(H2,129,174)(H,134,145)(H,135,146)(H,136,166)(H,137,181)(H,138,182)(H,143,179)(H,144,180)(H,147,168)(H,148,169)(H,149,183)(H,150,184)(H,151,167)(H,152,189)(H,153,190)(H,154,187)(H,155,188)(H,156,177)(H,157,178)(H,158,191)(H,159,192)(H,160,185)(H,161,186)(H,162,175)(H,163,176)(H,170,171)(H,172,173)(H4,130,131,139)(H4,132,133,140)/t71-,72-,73-,74-,81-,82-,85+,86-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-/m1/s1
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| InChIKey |
WSJZOIBPXUKCAM-ZZPQTYKZSA-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