(2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid
PubChem CID: 162846884
Connections displayed (default: 10).
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| Topological Polar Surface Area | 314.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 61.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | -2.1 |
| Molecular Formula | C40H50N8O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | UTIFRWPUJPPZEZ-ULYYURGISA-N |
| Fcsp3 | 0.425 |
| Logs | -3.429 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.503 |
| Compound Name | (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(1S,3S)-6-hydroxy-1-methyl-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-methylamino]-1-oxobutan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]carbamoylamino]-3-(3-hydroxyphenyl)propanoic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 866.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 866.327 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 866.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.894356855737705 |
| Inchi | InChI=1S/C40H50N8O12S/c1-20-27-9-8-25(50)16-23(27)17-29(42-20)36(55)47(3)21(2)33(35(54)41-19-26-18-31(51)37(60-26)48-12-10-32(52)45-40(48)59)46-34(53)28(11-13-61-4)43-39(58)44-30(38(56)57)15-22-6-5-7-24(49)14-22/h5-10,12,14,16,19-21,28-31,33,37,42,49-51H,11,13,15,17-18H2,1-4H3,(H,41,54)(H,46,53)(H,56,57)(H2,43,44,58)(H,45,52,59)/b26-19-/t20-,21-,28+,29-,30-,31+,33-,37-/m0/s1 |
| Smiles | C[C@H]1C2=C(C[C@H](N1)C(=O)N(C)[C@@H](C)[C@@H](C(=O)N/C=C\3/C[C@H]([C@H](O3)N4C=CC(=O)NC4=O)O)NC(=O)[C@@H](CCSC)NC(=O)N[C@@H](CC5=CC(=CC=C5)O)C(=O)O)C=C(C=C2)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Carpesium Abrotanoides (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Phyllanthus Reticulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Simmondsia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients