(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide

C27H34F3N3O6Si — CID 87355007

IUPAC(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
SMILESCC(C)(C)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)NO)no1
InChIInChI=1S/C27H34F3N3O6Si/c1-25(2,3)40(5,6)38-16-20-13-22(33-39-20)23(34)26(4,24(35)32-36)37-15-17-7-9-18(10-8-17)21-12-11-19(14-31-21)27(28,29)30/h7-14,23,34,36H,15-16H2,1-6H3,(H,32,35)/t23-,26-/m0/s1
InChIKeyVPVFBGPYMNMQDS-OZXSUGGESA-N
MW581.66 g/mol
LogP5.79
Rot. Bonds10

About (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide

(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide (PubChem CID 87355007) has the molecular formula C27H34F3N3O6Si and a molecular weight of 581.66 g/mol. Its IUPAC name is (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide.

Molecular Properties

Compound Name(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
PubChem CID87355007
Molecular FormulaC27H34F3N3O6Si
Molecular Weight581.66 g/mol
Exact Mass581.22
IUPAC Name(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide
SMILESCC(C)(C)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)NO)no1
InChIInChI=1S/C27H34F3N3O6Si/c1-25(2,3)40(5,6)38-16-20-13-22(33-39-20)23(34)26(4,24(35)32-36)37-15-17-7-9-18(10-8-17)21-12-11-19(14-31-21)27(28,29)30/h7-14,23,34,36H,15-16H2,1-6H3,(H,32,35)/t23-,26-/m0/s1
InChIKeyVPVFBGPYMNMQDS-OZXSUGGESA-N
XLogP5.79
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.66
LogP ≤ 55.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The IUPAC name of (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide (CID 87355007) is (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide.
What is the SMILES notation for (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The canonical SMILES for (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide is CC(C)(C)[Si](C)(C)OCc1cc([C@H](O)[C@](C)(OCc2ccc(-c3ccc(C(F)(F)F)cn3)cc2)C(=O)NO)no1.
What is the InChIKey of (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
The InChIKey is VPVFBGPYMNMQDS-OZXSUGGESA-N. The full InChI is InChI=1S/C27H34F3N3O6Si/c1-25(2,3)40(5,6)38-16-20-13-22(33-39-20)23(34)26(4,24(35)32-36)37-15-17-7-9-18(10-8-17)21-12-11-19(14-31-21)27(28,29)30/h7-14,23,34,36H,15-16H2,1-6H3,(H,32,35)/t23-,26-/m0/s1.
What are the key properties of (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide?
(2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide has a molecular weight of 581.66 g/mol, XLogP of 5.79, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-[5-[[tert-butyl(dimethyl)silyl]oxymethyl]-1,2-oxazol-3-yl]-N,3-dihydroxy-2-methyl-2-[[4-[5-(trifluoromethyl)-2-pyridinyl]phenyl]methoxy]propanamide is sourced from PubChem (CID 87355007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).