General Information of the Compound
| Compound ID |
CP0530937
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(4S)-5-[[(2S)-1-[[(2R)-1-[[(2S)-1-[[(2S)-1-[[2-[[(2S)-6-amino-1-[(2S)-2-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxohexan-2-yl]amino]-2-oxoethyl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(1H-imidazol-4-yl)-1-oxopropan-2-yl]amino]-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]hexanoyl]amino]-5-oxopentanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C76H109N21O18
|
||||||||||||||||||
| Molecular Weight |
1604.837
|
||||||||||||||||||
| Canonical SMILES |
CCCC[C@H](NC(=O)[C@H](CO)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H](N)CO)C(=O)N[C@@H](CCC(O)=O)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCCN=C(N)N)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCC(=O)N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C(C)C)C(N)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C76H109N21O18/c1-4-5-18-51(89-73(113)59(40-99)95-71(111)55(91-65(105)49(78)39-98)33-44-23-25-47(100)26-24-44)67(107)90-53(27-28-62(102)103)69(109)94-58(35-46-37-82-41-86-46)72(112)92-56(32-43-15-7-6-8-16-43)70(110)88-52(21-13-30-83-76(80)81)68(108)93-57(34-45-36-84-50-19-10-9-17-48(45)50)66(106)85-38-61(101)87-54(20-11-12-29-77)75(115)97-31-14-22-60(97)74(114)96-63(42(2)3)64(79)104/h6-10,15-17,19,23-26,36-37,41-42,49,51-60,63,84,98-100H,4-5,11-14,18,20-22,27-35,38-40,77-78H2,1-3H3,(H2,79,104)(H,82,86)(H,85,106)(H,87,101)(H,88,110)(H,89,113)(H,90,107)(H,91,105)(H,92,112)(H,93,108)(H,94,109)(H,95,111)(H,96,114)(H,102,103)(H4,80,81,83)/t49-,51-,52-,53-,54-,55-,56+,57-,58-,59-,60-,63-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
JNJRHFMBJXNFRD-PVTUMTKLSA-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