General Information of the Compound
| Compound ID |
CP0482780
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-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]propanoylamino]-6-oxohexyl]amino]-3-oxopropoxy]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
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C128H203N39O35
|
||||||||||||||||||
| Molecular Weight |
2848.27
|
||||||||||||||||||
| 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)NCCOCCOCCOCCC(=O)NCCCC[C@H](NC(=O)CCOCCOCCOCCNC(=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
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C128H203N39O35/c1-73(2)55-83(131)111(181)147-67-104(172)151-75(5)109(179)164-98(69-168)121(191)158-92(57-77-63-145-85-23-9-7-21-81(77)85)115(185)160-94(59-79-65-138-71-149-79)117(187)156-90(28-17-37-143-127(134)135)125(195)166-41-19-30-100(166)123(193)162-96(61-106(174)175)119(189)154-88(26-11-14-34-129)113(183)141-39-45-199-49-53-201-51-47-197-43-32-102(170)140-36-16-13-25-87(108(133)178)153-103(171)33-44-198-48-52-202-54-50-200-46-40-142-114(184)89(27-12-15-35-130)155-120(190)97(62-107(176)177)163-124(194)101-31-20-42-167(101)126(196)91(29-18-38-144-128(136)137)157-118(188)95(60-80-66-139-72-150-80)161-116(186)93(58-78-64-146-86-24-10-8-22-82(78)86)159-122(192)99(70-169)165-110(180)76(6)152-105(173)68-148-112(182)84(132)56-74(3)4/h7-10,21-24,63-66,71-76,83-84,87-101,145-146,168-169H,11-20,25-62,67-70,129-132H2,1-6H3,(H2,133,178)(H,138,149)(H,139,150)(H,140,170)(H,141,183)(H,142,184)(H,147,181)(H,148,182)(H,151,172)(H,152,173)(H,153,171)(H,154,189)(H,155,190)(H,156,187)(H,157,188)(H,158,191)(H,159,192)(H,160,185)(H,161,186)(H,162,193)(H,163,194)(H,164,179)(H,165,180)(H,174,175)(H,176,177)(H4,134,135,143)(H4,136,137,144)/t75-,76-,83-,84-,87+,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-/m1/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
ITCPMNOYQSJESS-XFXPRKERSA-N
|
||||||||||||||||||
| 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
|
||||||||||||||||||
| Click to Show/Hide the External Link(s) of This Compound | |||||||||||||||||||
| PubChem ID | |||||||||||||||||||
| ChEMBL ID | |||||||||||||||||||
Map of Molecular Bioactivity Related to the Compound
|
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 |
|
|---|
Table of Molecular Bioactivities Related to the Compound