General Information of the Compound
| Compound ID |
CP0393049
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| 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)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-carbamimidamidopentanoyl]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 |
C97H157N31O28S
|
||||||||||||||||||
| Molecular Weight |
2237.579
|
||||||||||||||||||
| 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](CCCNC(N)=N)NC(=O)[C@H](Cc1cccc2ccccc12)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/C97H157N31O28S/c1-50(2)76(126-74(137)45-110-81(141)68(43-72(103)135)123-84(144)63(31-20-39-109-97(106)107)119-90(150)67(121-80(140)58(101)47-129)42-56-25-18-24-55-23-10-11-26-57(55)56)92(152)111-46-75(138)127-77(52(4)132)93(153)112-44-73(136)114-65(34-40-157-6)87(147)116-60(28-13-16-36-99)83(143)117-61(29-14-17-37-100)88(148)128-78(53(5)133)94(154)124-69(48-130)91(151)122-66(41-54-21-8-7-9-22-54)89(149)120-64(32-33-71(102)134)86(146)118-62(30-19-38-108-96(104)105)82(142)113-51(3)79(139)115-59(27-12-15-35-98)85(145)125-70(49-131)95(155)156/h7-11,18,21-26,50-53,58-70,76-78,129-133H,12-17,19-20,27-49,98-101H2,1-6H3,(H2,102,134)(H2,103,135)(H,110,141)(H,111,152)(H,112,153)(H,113,142)(H,114,136)(H,115,139)(H,116,147)(H,117,143)(H,118,146)(H,119,150)(H,120,149)(H,121,140)(H,122,151)(H,123,144)(H,124,154)(H,125,145)(H,126,137)(H,127,138)(H,128,148)(H,155,156)(H4,104,105,108)(H4,106,107,109)/t51-,52+,53+,58-,59-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,76-,77-,78-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
KTOBILSLDIGNTA-RCDGXIGVSA-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