(2S)-N-[(3S,4S,7S,10E)-7-butan-2-yl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)-3-phenylpropanamide
PubChem CID: 101378052
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| Topological Polar Surface Area | 109.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 874.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (2S)-N-[(3S,4S,7S,10E)-7-butan-2-yl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.9 |
| Molecular Formula | C33H38N4O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JDFUVCMEHULMNF-JJOBGSGZSA-N |
| Fcsp3 | 0.303030303030303 |
| Logs | -3.603 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.409 |
| Compound Name | (2S)-N-[(3S,4S,7S,10E)-7-butan-2-yl-5,8-dioxo-3-phenyl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),10,12,15-tetraen-4-yl]-2-(methylamino)-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.289 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 554.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.91266224878049 |
| Inchi | InChI=1S/C33H38N4O4/c1-4-22(2)28-32(39)35-20-19-23-15-17-26(18-16-23)41-30(25-13-9-6-10-14-25)29(33(40)36-28)37-31(38)27(34-3)21-24-11-7-5-8-12-24/h5-20,22,27-30,34H,4,21H2,1-3H3,(H,35,39)(H,36,40)(H,37,38)/b20-19+/t22?,27-,28-,29-,30-/m0/s1 |
| Smiles | CCC(C)[C@H]1C(=O)N/C=C/C2=CC=C(C=C2)O[C@H]([C@@H](C(=O)N1)NC(=O)[C@H](CC3=CC=CC=C3)NC)C4=CC=CC=C4 |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scutia Buxifolia (Plant) Rel Props:Source_db:cmaup_ingredients