Metabolite BMS-558364
- Name
- BMS-558364
- Description
- Not Available
- Structure
Structure for BMS-558364
- Synonyms
- Not Available
- UNII
- Not Available
- CAS number
- Not Available
- Weight
- Average: 556.68
Monoisotopic: 556.256685438 - Chemical Formula
- C25H40N4O8S
- InChI Key
- GJTTUAJDRWKQJN-RQCXFBAXSA-N
- InChI
- InChI=1S/C25H40N4O8S/c1-8-14-12-25(14,21(33)28-38(35,36)16-9-10-16)27-19(31)17-11-15(30)13-29(17)20(32)18(23(2,3)4)26-22(34)37-24(5,6)7/h8,14-18,30H,1,9-13H2,2-7H3,(H,26,34)(H,27,31)(H,28,33)/t14-,15-,17+,18-,25-/m1/s1
- IUPAC Name
- tert-butyl N-[(2S)-1-[(2S,4R)-2-{[(1R,2S)-1-[(cyclopropanesulfonyl)carbamoyl]-2-ethenylcyclopropyl]carbamoyl}-4-hydroxypyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
- SMILES
- CC(C)(C)OC(=O)N[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)N[C@@]1(C[C@H]1C=C)C(=O)NS(=O)(=O)C1CC1)C(C)(C)C
- Reactions
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 222.0797 predictedDeepCCS 1.0 (2019) [M+H]+ 223.90462 predictedDeepCCS 1.0 (2019) [M+Na]+ 229.51042 predictedDeepCCS 1.0 (2019) - External Links
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.13 mg/mL ALOGPS logP 0.59 ALOGPS logP 0.31 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 3.77 Chemaxon pKa (Strongest Basic) -2.9 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 171.21 Å2 Chemaxon Rotatable Bond Count 10 Chemaxon Refractivity 136.69 m3·mol-1 Chemaxon Polarizability 56.67 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon