General Information of the Compound
| Compound ID |
CP0510920
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-4-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S,3S)-2-[[(2S)-4-amino-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-oxobutanoyl]amino]-3-methylpentanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]propanoyl]amino]-5-[[(2S)-1-[[(1S)-4-carbamimidamido-1-carboxybutyl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C92H153N25O32
|
||||||||||||||||||
| Molecular Weight |
2121.379
|
||||||||||||||||||
| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](CCC(O)=O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](N)[C@@H](C)O)[C@@H](C)CC)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C92H153N25O32/c1-12-45(7)71(116-84(141)61(41-64(96)122)111-86(143)69(97)48(10)119)88(145)106-52(25-18-20-36-94)78(135)117-73(49(11)120)90(147)107-54(28-32-66(125)126)76(133)104-56(30-34-68(129)130)80(137)115-72(46(8)13-2)89(146)113-62(42-118)85(142)105-55(29-33-67(127)128)79(136)114-70(44(5)6)87(144)112-60(40-63(95)121)83(140)109-58(38-43(3)4)81(138)103-51(24-17-19-35-93)75(132)101-47(9)74(131)102-53(27-31-65(123)124)77(134)110-59(39-50-22-15-14-16-23-50)82(139)108-57(91(148)149)26-21-37-100-92(98)99/h14-16,22-23,43-49,51-62,69-73,118-120H,12-13,17-21,24-42,93-94,97H2,1-11H3,(H2,95,121)(H2,96,122)(H,101,132)(H,102,131)(H,103,138)(H,104,133)(H,105,142)(H,106,145)(H,107,147)(H,108,139)(H,109,140)(H,110,134)(H,111,143)(H,112,144)(H,113,146)(H,114,136)(H,115,137)(H,116,141)(H,117,135)(H,123,124)(H,125,126)(H,127,128)(H,129,130)(H,148,149)(H4,98,99,100)/t45-,46-,47-,48+,49+,51-,52-,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,69-,70-,71-,72-,73-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
YYGKMEHTMNAWHZ-LUYHITCQSA-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