Mdl 104168
Basic information
- CAS
158268-42-9- Standard SMILES
CC(C)[C@@H]1NC(=O)CN(Cc2ccccc2)C(=O)COc2ccc(cc2)C[C@@H](C(=O)C(F)(F)C(N)=O)NC1=O- InChIKey
MVKGTDBRRUDJAK-REWPJTCUSA-N- Molecular formula
- C27H30F2N4O6
- Average molar mass
- 544.5 g/mol
- Monoisotopic mass
- 544.21334101
Overview
a macrocyclic HIV protease inhibitor; structure given in first source
Names & identifiers
- Preferred name
- Mdl 104168
- IUPAC
- 3-[(9S,12S)-5-benzyl-4,7,10-trioxo-9-propan-2-yl-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide
- English name
- MDL 104168
- Molecular formula
- C27H30F2N4O6
- Molecular weight
- 544.56
Names & synonyms
Mdl 104168Mdl 104,168DTXSID40166391MDL-104168RefChem:156119DTXCID0088882158268-42-9alpha,alpha-Difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-N-(phenylmethyl)-2-oxa-5,8,11-tetrabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide2-Oxa-5,8,11-triazabicyclo(12.2.2)octadeca-14,16,17-triene-12-propanamide, alpha,alpha-difluoro-9-(1-methylethyl)-beta,4,7,10-tetraoxo-N-(phenylmethyl)-, (9S-(9R*,12R*))-3-[(9S,12S)-5-Benzyl-4,7,10-trioxo-9-(propan-2-yl)-2-oxa-5,8,11-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-12-yl]-2,2-difluoro-3-oxopropanamide3-[(3S,6S)-10-benzyl-5,8,11-trioxo-6-propan-2-yl-13-oxa-4,7,10-triazabicyclo[12.2.2]octadeca-1(16),14,17-trien-3-yl]-2,2-difluoro-3-oxopropanamide2-Oxa-5,8,11-triazabicyclo[12.2.2]octadeca-14,16,17-triene-12-propanamide, α,α-difluoro-9-(1-methylethyl)-β,4,7,10-tetraoxo-N-(phenylmethyl)-, [9S-(9R*,12R*)]- (9CI)
Database identifiers
- CAS
158268-42-9- PubChem CID
- 197684
- DTXSID
Properties
Computed structural properties
- XLogP
- 2.6
- Topological polar surface area
- 148 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 8
- Rotatable bonds
- 6
- Heavy atoms
- 39
- Formal charge
- 0
- Complexity
- 916
Physicochemical properties
- Boiling point
- 902.3 · 902.3±65.0 °C(Predicted)
- Density
- 1.235 · 1.235±0.06 g/cm3(Predicted)
- pka
- 11.86 · 11.86±0.46(Predicted)
Chemistry & industry
Applications
DescriptionMDL-104168 is a macrocyclic HIV-protease inhibitor.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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