General Information of the Compound
| Compound ID |
CP0421168
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[2-[[(2S,3R)-1-[[(2S)-1-[[(2S,3R)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-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-(diaminomethylideneamino)-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]-6-[[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]acetyl]amino]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-4-carboxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-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-4-yl)propanoyl]amino]propanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C163H246N42O50
|
||||||||||||||||||
| Molecular Weight |
3594.005
|
||||||||||||||||||
| 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](CCCCNC(=O)COCCOCCNC(=O)CCN1C(=O)C=CC1=O)NC(=O)CNC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](Cc1ccc(O)cc1)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)Cc1c[nH]cn1)[C@@H](C)O)[C@@H](C)O)C(C)C)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](CCCN=C(N)N)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C163H246N42O50/c1-17-87(10)133(160(251)182-91(14)140(231)190-115(70-97-73-174-102-38-25-24-37-100(97)102)150(241)192-111(66-84(4)5)151(242)201-131(85(6)7)158(249)189-104(39-26-29-56-164)142(233)175-75-121(213)183-103(136(167)227)42-32-59-173-163(168)169)203-152(243)113(67-94-33-20-18-21-34-94)193-147(238)109(49-54-129(223)224)188-146(237)106(40-27-30-57-165)185-138(229)89(12)179-137(228)88(11)181-145(236)105(41-28-31-58-171-124(216)81-255-64-63-254-62-60-172-120(212)55-61-205-125(217)50-51-126(205)218)184-122(214)76-176-144(235)108(48-53-128(221)222)187-148(239)110(65-83(2)3)191-149(240)112(69-96-43-45-99(211)46-44-96)194-155(246)117(78-206)197-157(248)119(80-208)198-159(250)132(86(8)9)202-154(245)116(72-130(225)226)195-156(247)118(79-207)199-162(253)135(93(16)210)204-153(244)114(68-95-35-22-19-23-36-95)196-161(252)134(92(15)209)200-123(215)77-177-143(234)107(47-52-127(219)220)186-139(230)90(13)180-141(232)101(166)71-98-74-170-82-178-98/h18-25,33-38,43-46,50-51,73-74,82-93,101,103-119,131-135,174,206-211H,17,26-32,39-42,47-49,52-72,75-81,164-166H2,1-16H3,(H2,167,227)(H,170,178)(H,171,216)(H,172,212)(H,175,233)(H,176,235)(H,177,234)(H,179,228)(H,180,232)(H,181,236)(H,182,251)(H,183,213)(H,184,214)(H,185,229)(H,186,230)(H,187,239)(H,188,237)(H,189,249)(H,190,231)(H,191,240)(H,192,241)(H,193,238)(H,194,246)(H,195,247)(H,196,252)(H,197,248)(H,198,250)(H,199,253)(H,200,215)(H,201,242)(H,202,245)(H,203,243)(H,204,244)(H,219,220)(H,221,222)(H,223,224)(H,225,226)(H4,168,169,173)/t87-,88-,89-,90-,91-,92+,93+,101-,103-,104-,105-,106-,107-,108-,109-,110-,111-,112-,113-,114-,115-,116-,117-,118-,119-,131-,132-,133-,134-,135-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
HDVVNHKZPXWXAS-PAWNKOFTSA-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