General Information of the Compound
| Compound ID |
CP0497410
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-5-amino-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[(2S)-1-[[(2S)-1-[[(2S,3S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-6-amino-1-[[2-[[(2S)-1-amino-5-carbamimidamido-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-1-oxohexan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1,5-dioxopentan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-carboxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-2-oxoethyl]amino]-4-[[(2S)-2-[[(2S)-2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C144H224N40O45
|
||||||||||||||||||
| Molecular Weight |
3235.611
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCCCN)NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CC(O)=O)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](C)NC(=O)[C@@H](N)Cc1cnc[nH]1)[C@@H](C)O)[C@@H](C)O)C(C)C)[C@@H](C)O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CCCCN)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C144H224N40O45/c1-18-72(10)113(140(226)162-76(14)121(207)170-98(56-82-59-154-86-37-26-25-36-84(82)86)130(216)171-95(53-69(4)5)131(217)180-111(70(6)7)138(224)169-88(38-27-29-49-145)123(209)155-61-104(192)163-87(117(149)203)40-31-51-153-144(150)151)182-132(218)96(54-80-32-21-19-22-33-80)172-128(214)93(44-48-109(199)200)168-127(213)89(39-28-30-50-146)165-119(205)74(12)159-118(204)73(11)161-126(212)92(41-45-103(148)191)164-105(193)62-156-125(211)91(43-47-108(197)198)167-129(215)94(52-68(2)3)174-142(228)115(78(16)189)184-137(223)102(66-187)176-136(222)101(65-186)177-139(225)112(71(8)9)181-134(220)99(58-110(201)202)173-135(221)100(64-185)178-143(229)116(79(17)190)183-133(219)97(55-81-34-23-20-24-35-81)175-141(227)114(77(15)188)179-106(194)63-157-124(210)90(42-46-107(195)196)166-120(206)75(13)160-122(208)85(147)57-83-60-152-67-158-83/h19-26,32-37,59-60,67-79,85,87-102,111-116,154,185-190H,18,27-31,38-58,61-66,145-147H2,1-17H3,(H2,148,191)(H2,149,203)(H,152,158)(H,155,209)(H,156,211)(H,157,210)(H,159,204)(H,160,208)(H,161,212)(H,162,226)(H,163,192)(H,164,193)(H,165,205)(H,166,206)(H,167,215)(H,168,213)(H,169,224)(H,170,207)(H,171,216)(H,172,214)(H,173,221)(H,174,228)(H,175,227)(H,176,222)(H,177,225)(H,178,229)(H,179,194)(H,180,217)(H,181,220)(H,182,218)(H,183,219)(H,184,223)(H,195,196)(H,197,198)(H,199,200)(H,201,202)(H4,150,151,153)/t72-,73-,74-,75-,76-,77+,78+,79+,85-,87-,88-,89-,90-,91-,92-,93-,94-,95-,96-,97-,98-,99-,100-,101-,102-,111-,112-,113-,114-,115-,116-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
VDYJRCFEXFKIQQ-PVQDCRSFSA-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