| CAS Number | 159237-99-7 |
| Catalog Number | AG01EOI7(AGN-PC-3H46E0) |
| Chemical Name | Phe-Met-Arg-Phe amide (trifluoroacetate) |
| IUPAC Name | N-(1-amino-1-oxo-3-phenylpropan-2-yl)-2-[[2-[(2-amino-3-phenylpropanoyl)amino]-4-methylsulfanylbutanoyl]amino]-5-(diaminomethylideneamino)pentanamide;2,2,2-trifluoroacetic acid |
| InChI | InChI=1S/C29H42N8O4S.2C2HF3O2/c1-42-16-14-23(35-26(39)21(30)17-19-9-4-2-5-10-19)28(41)36-22(13-8-15-34-29(32)33)27(40)37-24(25(31)38)18-20-11-6-3-7-12-20;2*3-2(4,5)1(6)7/h2-7,9-12,21-24H,8,13-18,30H2,1H3,(H2,31,38)(H,35,39)(H,36,41)(H,37,40)(H4,32,33,34);2*(H,6,7) |
| InChI Key | XVODPBULIXCTET-UHFFFAOYSA-N |
| MDL Number | MFCD31560496 |
| Molecular Formula | C33H44F6N8O8S |
| Molecular Weight | 826.8067 |
| SMILES | [C@H](CCCNC(N)=N)(C(=O)N[C@H](C(=O)N)CC1C=CC=CC=1)NC(=O)[C@H](CCSC)NC(=O)[C@@H](N)CC1C=CC=CC=1.C(O)(=O)C(F)(F)F.C(O)(=O)C(F)(F)F |
| Synonyms | Phe-Met-Arg-Phe amide trifluoroacetate,
159237-99-7,
|
| Complexity | 972 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 3 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 826.291g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 56 |
| Hydrogen Bond Acceptor Count | 17 |
| Hydrogen Bond Donor Count | 9 |
| Isotope Atom Count | 0 |
| Molecular Weight | 826.813g/mol |
| Monoisotopic Mass | 826.291g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 321A^2 |
| Undefined Atom Stereocenter Count | 4 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
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Certificate of Analysis
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