| CAS Number | 120876-23-5 |
| Catalog Number | AG008TPD(AGN-PC-0PF94Y) |
| Chemical Name | (S)-N-((S)-1-((S)-2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl)-5-oxopyrrolidine-2-carboxamide acetate |
| IUPAC Name | acetic acid;N-[1-(2-carbamoylpyrrolidin-1-yl)-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]-5-oxopyrrolidine-2-carboxamide |
| InChI | InChI=1S/3C16H22N6O4.2C2H4O2/c3*17-14(24)12-2-1-5-22(12)16(26)11(6-9-7-18-8-19-9)21-15(25)10-3-4-13(23)20-10;2*1-2(3)4/h3*7-8,10-12H,1-6H2,(H2,17,24)(H,18,19)(H,20,23)(H,21,25);2*1H3,(H,3,4) |
| InChI Key | FMYVKNMCILLGLW-UHFFFAOYSA-N |
| MDL Number | MFCD00082391 |
| Molecular Formula | C52H74N18O16 |
| Molecular Weight | 1207.2550 |
| SMILES | CC(O)=O.O=C([C@@H]1CCC(N1)=O)N[C@@H](CC2=CN=CN2)C(N3[C@@H](CCC3)C(N)=O)=O.O=C([C@@H]4CCC(N4)=O)N[C@@H](CC5=CN=CN5)C(N6[C@@H](CCC6)C(N)=O)=O.O=C([C@@H]7CCC(N7)=O)N[C@@H](CC8=CN=CN8)C(N9[C@@H](CCC9)C(N)=O)=O.CC(O)=O |
| Synonyms | Protirelin acetate,
120876-23-5,
|
| Complexity | 628 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 5 |
| Defined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 1206.553g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 86 |
| Hydrogen Bond Acceptor Count | 19 |
| Hydrogen Bond Donor Count | 14 |
| Isotope Atom Count | 0 |
| Molecular Weight | 1207.274g/mol |
| Monoisotopic Mass | 1206.553g/mol |
| Rotatable Bond Count | 18 |
| Topological Polar Surface Area | 525A^2 |
| Undefined Atom Stereocenter Count | 9 |
| Undefined Bond Stereocenter Count | 0 |
GHS Hazard and Precautionary Statements
| Symbol: |  |
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Hazard Class
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\N
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Hazard statements
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H302-H315-H319-H335
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Packing Group
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\N
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Precautionary statements
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P261-P305+P351+P338
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UN Code
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\N
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Certificate of Analysis
Lot Number