(2S,3S)-N-[(3R,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide
PubChem CID: 5320398
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 823.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (2S,3S)-N-[(3R,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide |
| Prediction Hob | 0.0 |
| Xlogp | 4.0 |
| Molecular Formula | C31H44N4O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | STKZKAJIJHJDCQ-RETZBPDQSA-N |
| Fcsp3 | 0.5161290322580645 |
| Logs | -3.894 |
| Rotatable Bond Count | 8.0 |
| Logd | 3.138 |
| Compound Name | (2S,3S)-N-[(3R,4S,7S)-7-benzyl-11-hydroxy-5,8-dioxo-3-propan-2-yl-2-oxa-6,9-diazabicyclo[10.2.2]hexadeca-1(14),12,15-trien-4-yl]-2-(dimethylamino)-3-methylpentanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 552.331 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 552.331 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 552.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.142339200000001 |
| Inchi | InChI=1S/C31H44N4O5/c1-7-20(4)27(35(5)6)31(39)34-26-28(19(2)3)40-23-15-13-22(14-16-23)25(36)18-32-29(37)24(33-30(26)38)17-21-11-9-8-10-12-21/h8-16,19-20,24-28,36H,7,17-18H2,1-6H3,(H,32,37)(H,33,38)(H,34,39)/t20-,24-,25?,26-,27-,28+/m0/s1 |
| Smiles | CC[C@H](C)[C@@H](C(=O)N[C@H]1[C@H](OC2=CC=C(C=C2)C(CNC(=O)[C@@H](NC1=O)CC3=CC=CC=C3)O)C(C)C)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hedera Helix (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Oenanthe Crocata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Panax Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Schefflera Arboricola (Plant) Rel Props:Source_db:cmaup_ingredients