General Information of the Compound
| Compound ID |
CP0488272
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-methylbutanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C46H61N9O9S2
|
||||||||||||||||||
| Molecular Weight |
948.182
|
||||||||||||||||||
| Canonical SMILES |
CC(C)[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H](N)CS)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C46H61N9O9S2/c1-26(2)39(46(63)64)55-45(62)38(25-66)54-43(60)36(21-28-15-17-30(56)18-16-28)52-41(58)34(14-8-9-19-47)50-44(61)37(22-29-23-49-33-13-7-6-12-31(29)33)53-42(59)35(51-40(57)32(48)24-65)20-27-10-4-3-5-11-27/h3-7,10-13,15-18,23,26,32,34-39,49,56,65-66H,8-9,14,19-22,24-25,47-48H2,1-2H3,(H,50,61)(H,51,57)(H,52,58)(H,53,59)(H,54,60)(H,55,62)(H,63,64)/t32-,34-,35-,36-,37-,38-,39-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
RZFPIBJWIBMEAU-YRVFCXMDSA-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