Basic information
- CAS
161302-40-5- Standard SMILES
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccc(OCC(=O)N2CCOCC2)cc1)NC(=O)OC(C)(C)C- InChIKey
OQHZMGOXOOOFEE-SYQUUIDJSA-N- Molecular formula
- C36H54N4O9
- Average molar mass
- 686.8 g/mol
- Monoisotopic mass
- 686.38907931
Overview
structure given in first source
Names & identifiers
- Preferred name
- Bms 186318
- IUPAC
- tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate
- English name
- BMS 186318
- Molecular formula
- C36H54N4O9
- Molecular weight
- 686.84
Names & synonyms
161302-40-5BMS 186318BMS-186318BMS 186,318DTXSID10167113RefChem:120693DTXCID408960412-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-((4-(2-(4-morpholinyl)-2-oxoethoxy)phenyl)methyl)-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-tert-butyl N-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]butyl]amino]-1-phenylbutan-2-yl]carbamate12-Oxa-2,6,10-triazatetradecanoic acid, 4,8-dihydroxy-13,13-dimethyl-3-[[4-[2-(4-morpholinyl)-2-oxoethoxy]phenyl]methyl]-11-oxo-9-(phenylmethyl)-, 1,1-dimethylethyl ester, (3S,4R,8R,9S)-tert-butyl N-[(1S,2R)-1-benzyl-3-[[(2R,3S)-3-(tert-butoxycarbonylamino)-2-hydroxy-4-[4-(2-morpholino-2-oxo-ethoxy)phenyl]butyl]amino]-2-hydroxy-propyl]carbamateBDBM682
Show more names
CHEMBL59705orb1698118SCHEMBL14201381AKOS040750830BMS-186,318tert-butyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-4-{4-[2-(morpholin-4-yl)-2-oxoethoxy]phenyl}butyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamateT30492hydroxy-1-(phenylmethyl)]propyl]carbamic Acid, 1,1-Dimethylethyl Ester
Properties
Computed structural properties
- XLogP
- 3.1
- Topological polar surface area
- 168 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 10
- Rotatable bonds
- 19
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 997
Physicochemical properties
- Boiling point
- 860.8 · 860.8±65.0 °C(Predicted)
- Density
- 1.192 · 1.192±0.06 g/cm3(Predicted)
- pka
- 11.89 · 11.89±0.46(Predicted)
Chemistry & industry
Applications
DescriptionBMS 186318 is a human immunodeficiency virus (HIV) protease inhibitor used to examine the potential of resistance development when two protease inhibitors are used concurrently, in recombinant.
Suppliers4 total
BOC Sciences16314854226; +8616314854226 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
上海陶术生物科技股份有限公司+1-781-999-5354 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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