General Information of the Compound
| Compound ID |
CP0492684
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-6-amino-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S,3R)-2-[[2-[[(2S)-2-[[2-[[(2S)-4-amino-2-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]butanoyl]amino]-4-oxobutanoyl]amino]acetyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-3-hydroxybutanoyl]amino]acetyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]hexanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-5-carbamimidamidopentanoyl]amino]propanoyl]amino]hexanoyl]amino]-3-hydroxypropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C91H151N29O28S
|
||||||||||||||||||
| Molecular Weight |
2131.451
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC(N)=O)NC(=O)[C@H](CCN)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CO)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](C)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C91H151N29O28S/c1-47(2)71(118-69(129)42-102-76(133)63(40-67(98)127)115-81(138)59(30-35-95)112-84(141)61(113-75(132)53(96)44-121)38-51-20-9-7-10-21-51)87(144)103-43-70(130)119-72(49(4)124)88(145)104-41-68(128)106-60(31-37-149-6)82(139)108-55(25-14-17-33-93)78(135)109-56(26-15-18-34-94)83(140)120-73(50(5)125)89(146)116-64(45-122)86(143)114-62(39-52-22-11-8-12-23-52)85(142)111-58(28-29-66(97)126)80(137)110-57(27-19-36-101-91(99)100)77(134)105-48(3)74(131)107-54(24-13-16-32-92)79(136)117-65(46-123)90(147)148/h7-12,20-23,47-50,53-65,71-73,121-125H,13-19,24-46,92-96H2,1-6H3,(H2,97,126)(H2,98,127)(H,102,133)(H,103,144)(H,104,145)(H,105,134)(H,106,128)(H,107,131)(H,108,139)(H,109,135)(H,110,137)(H,111,142)(H,112,141)(H,113,132)(H,114,143)(H,115,138)(H,116,146)(H,117,136)(H,118,129)(H,119,130)(H,120,140)(H,147,148)(H4,99,100,101)/t48-,49+,50+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,65-,71-,72-,73-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
BFLOSQNJEKTLLF-VXZFMANQSA-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