Benzyl 2-[[2-[[3-benzyloxy-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate
PubChem CID: 382711
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| Compound Synonyms | NSC670360, CHEMBL1972145, NSC-670360, NCI60_024772, benzyl 2-[[2-[[3-benzyloxy-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate, Benzyl 9-benzyl-6-((benzyloxy)methyl)-12-isobutyl-2,2-dimethyl-4,7,10-trioxo-3-oxa-5,8,11-triazatridecan-13-oate |
|---|---|
| Topological Polar Surface Area | 132.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Inchi Key | QRTAICOFOHHOKD-UHFFFAOYSA-N |
| Rotatable Bond Count | 19.0 |
| Heavy Atom Count | 47.0 |
| Compound Name | Benzyl 2-[[2-[[3-benzyloxy-2-(tert-butoxycarbonylamino)propanoyl]amino]-3-phenyl-propanoyl]amino]-4-methyl-pentanoate |
| Description | 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene is a member of the class of compounds known as oligopeptides. Oligopeptides are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene is practically insoluble (in water) and a very weakly acidic compound (based on its pKa). 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene can be found in black crowberry, which makes 5-hydroxy-2,3,4-trimethoxy-9,10-dihydrophenanthrene a potential biomarker for the consumption of this food product. |
| Exact Mass | 645.341 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 645.341 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 963.0 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 645.8 |
| Database Name | fooddb_chem_all;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | benzyl 4-methyl-2-[[2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylmethoxypropanoyl]amino]-3-phenylpropanoyl]amino]pentanoate |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Inchi | InChI=1S/C37H47N3O7/c1-26(2)21-31(35(43)46-24-29-19-13-8-14-20-29)39-33(41)30(22-27-15-9-6-10-16-27)38-34(42)32(40-36(44)47-37(3,4)5)25-45-23-28-17-11-7-12-18-28/h6-20,26,30-32H,21-25H2,1-5H3,(H,38,42)(H,39,41)(H,40,44) |
| Smiles | CC(C)CC(C(=O)OCC1=CC=CC=C1)NC(=O)C(CC2=CC=CC=C2)NC(=O)C(COCC3=CC=CC=C3)NC(=O)OC(C)(C)C |
| Xlogp | 6.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C37H47N3O7 |
- 1. Outgoing r'ship
FOUND_INto/from Empetrum Nigrum (Plant) Rel Props:Source_db:fooddb_chem_all