General Information of the Compound
| Compound ID |
CP0499222
|
||||||||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Compound Name |
(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-4-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-6-aminohexanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-4-methylsulfanylbutanoyl]pyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
Show/Hide
|
||||||||||||||||||
| Structure |
|
||||||||||||||||||
| Formula |
C49H74N12O12S
|
||||||||||||||||||
| Molecular Weight |
1055.27
|
||||||||||||||||||
| Canonical SMILES |
CSCC[C@H](NC(=O)[C@@H]1CCCN1C(=O)CNC(=O)[C@H](CCCCN)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(C)C)NC(C)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(O)=O
Show/Hide
|
||||||||||||||||||
| InChI |
InChI=1S/C49H74N12O12S/c1-29(2)22-35(54-30(3)63)43(66)59-38(27-62)45(68)57-36(24-32-25-51-28-53-32)44(67)55-33(14-8-9-18-50)42(65)52-26-41(64)60-19-10-15-39(60)46(69)56-34(17-21-74-4)48(71)61-20-11-16-40(61)47(70)58-37(49(72)73)23-31-12-6-5-7-13-31/h5-7,12-13,25,28-29,33-40,62H,8-11,14-24,26-27,50H2,1-4H3,(H,51,53)(H,52,65)(H,54,63)(H,55,67)(H,56,69)(H,57,68)(H,58,70)(H,59,66)(H,72,73)/t33-,34-,35-,36-,37-,38-,39-,40-/m0/s1
Show/Hide
|
||||||||||||||||||
| InChIKey |
UZFXPGAWQKTJHP-TZPCGENMSA-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