isobutyryl-D-Phe-D-Thr(1)-D-Leu-D-Phe-D-Leu-D-Thr-Ser-(1)
PubChem CID: 44613908
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| Compound Synonyms | CHEMBL2304288 |
|---|---|
| Topological Polar Surface Area | 270.0 |
| Hydrogen Bond Donor Count | 9.0 |
| Heavy Atom Count | 63.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | P25929, P25101 |
| Iupac Name | N-[(2R)-1-[[(3S,6R,9R,12R,15R,18R,19S)-12-benzyl-6-[(1S)-1-hydroxyethyl]-3-(hydroxymethyl)-19-methyl-9,15-bis(2-methylpropyl)-2,5,8,11,14,17-hexaoxo-1-oxa-4,7,10,13,16-pentazacyclononadec-18-yl]amino]-1-oxo-3-phenylpropan-2-yl]-2-methylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C45H65N7O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WQWACYPWBAFTDI-PIBGLXTRSA-N |
| Fcsp3 | 0.5555555555555556 |
| Logs | -1.25 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.674 |
| Compound Name | isobutyryl-D-Phe-D-Thr(1)-D-Leu-D-Phe-D-Leu-D-Thr-Ser-(1) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 879.474 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 879.474 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 880.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.030380980952383 |
| Inchi | InChI=1S/C45H65N7O11/c1-24(2)19-31-39(56)48-33(21-29-15-11-9-12-16-29)40(57)47-32(20-25(3)4)41(58)51-36(27(7)54)43(60)50-35(23-53)45(62)63-28(8)37(44(61)49-31)52-42(59)34(46-38(55)26(5)6)22-30-17-13-10-14-18-30/h9-18,24-28,31-37,53-54H,19-23H2,1-8H3,(H,46,55)(H,47,57)(H,48,56)(H,49,61)(H,50,60)(H,51,58)(H,52,59)/t27-,28-,31+,32+,33+,34+,35-,36+,37+/m0/s1 |
| Smiles | C[C@H]1[C@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@H](C(=O)O1)CO)[C@H](C)O)CC(C)C)CC2=CC=CC=C2)CC(C)C)NC(=O)[C@@H](CC3=CC=CC=C3)NC(=O)C(C)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bryopsis Pennata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Monachosorum Flagellare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Podocarpus Nivalis (Plant) Rel Props:Source_db:npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all