(2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-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: 163032664
Connections displayed (default: 10).
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| Topological Polar Surface Area | 314.0 |
|---|---|
| Hydrogen Bond Donor Count | 10.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1620.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-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 | -2.7 |
| Molecular Formula | C39H50N8O12S |
| Prediction Swissadme | 0.0 |
| Inchi Key | MFEPAAMYDYMBSN-FLXOHRQISA-N |
| Fcsp3 | 0.4615384615384615 |
| Logs | -2.824 |
| Rotatable Bond Count | 16.0 |
| Logd | 0.493 |
| Compound Name | (2S)-2-[[(2R)-1-[[(2S,3S)-1-[[(Z)-[(4R,5S)-5-(2,4-dioxo-1,3-diazinan-1-yl)-4-hydroxyoxolan-2-ylidene]methyl]amino]-3-[[(3S)-6-hydroxy-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 | 854.327 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 854.327 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 854.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.628128000000001 |
| Inchi | InChI=1S/C39H50N8O12S/c1-20(46(2)35(54)28-16-23-15-25(49)8-7-22(23)18-40-28)32(34(53)41-19-26-17-30(50)36(59-26)47-11-9-31(51)44-39(47)58)45-33(52)27(10-12-60-3)42-38(57)43-29(37(55)56)14-21-5-4-6-24(48)13-21/h4-8,13,15,19-20,27-30,32,36,40,48-50H,9-12,14,16-18H2,1-3H3,(H,41,53)(H,45,52)(H,55,56)(H2,42,43,57)(H,44,51,58)/b26-19-/t20-,27+,28-,29-,30+,32-,36-/m0/s1 |
| Smiles | C[C@@H]([C@@H](C(=O)N/C=C\1/C[C@H]([C@H](O1)N2CCC(=O)NC2=O)O)NC(=O)[C@@H](CCSC)NC(=O)N[C@@H](CC3=CC(=CC=C3)O)C(=O)O)N(C)C(=O)[C@@H]4CC5=C(CN4)C=CC(=C5)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