(2S)-N-[(2S,3R)-1-[(3R,7R,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide
PubChem CID: 162890131
Connections displayed (default: 10).
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| Topological Polar Surface Area | 120.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-N-[(2S,3R)-1-[(3R,7R,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C36H49N5O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VNEXXKFUERBRNG-DECPBOOQSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.786 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.469 |
| Compound Name | (2S)-N-[(2S,3R)-1-[(3R,7R,10S,13Z)-10-[(2S)-butan-2-yl]-8,11-dioxo-2-oxa-6,9,12-triazatricyclo[13.2.2.03,7]nonadeca-1(18),13,15(19),16-tetraen-6-yl]-3-methyl-1-oxopentan-2-yl]-2-(dimethylamino)-3-phenylpropanamide |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 631.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 631.373 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 631.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.312964678260872 |
| Inchi | InChI=1S/C36H49N5O5/c1-7-23(3)30-34(43)37-20-18-25-14-16-27(17-15-25)46-29-19-21-41(32(29)35(44)38-30)36(45)31(24(4)8-2)39-33(42)28(40(5)6)22-26-12-10-9-11-13-26/h9-18,20,23-24,28-32H,7-8,19,21-22H2,1-6H3,(H,37,43)(H,38,44)(H,39,42)/b20-18-/t23-,24+,28-,29+,30-,31-,32+/m0/s1 |
| Smiles | CC[C@H](C)[C@H]1C(=O)N/C=C\C2=CC=C(C=C2)O[C@@H]3CCN([C@H]3C(=O)N1)C(=O)[C@H]([C@H](C)CC)NC(=O)[C@H](CC4=CC=CC=C4)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ziziphus Mauritiana (Plant) Rel Props:Source_db:cmaup_ingredients