(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid

C37H48F4N6O6Si — CID 71161010

IUPAC(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@H](C[C@@H](Cc2cc3cncnc3o2)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C37H48F4N6O6Si/c1-35(2,3)54(6,7)53-28(15-24(33(49)50)14-27-16-25-17-42-22-45-32(25)51-27)19-46-12-13-47(20-29(46)31(48)44-21-37(39,40)41)36(4,5)34-43-18-30(52-34)23-8-10-26(38)11-9-23/h8-11,16-18,22,24,28-29H,12-15,19-21H2,1-7H3,(H,44,48)(H,49,50)/t24-,28+,29+/m1/s1
InChIKeyYDJSSACVPDYWMB-MHZHKKNFSA-N
MW776.91 g/mol
LogP6.64
Rot. Bonds14

About (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid

(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid (PubChem CID 71161010) has the molecular formula C37H48F4N6O6Si and a molecular weight of 776.91 g/mol. Its IUPAC name is (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid.

Molecular Properties

Compound Name(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid
PubChem CID71161010
Molecular FormulaC37H48F4N6O6Si
Molecular Weight776.91 g/mol
Exact Mass776.33
IUPAC Name(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid
SMILESCC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@H](C[C@@H](Cc2cc3cncnc3o2)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C37H48F4N6O6Si/c1-35(2,3)54(6,7)53-28(15-24(33(49)50)14-27-16-25-17-42-22-45-32(25)51-27)19-46-12-13-47(20-29(46)31(48)44-21-37(39,40)41)36(4,5)34-43-18-30(52-34)23-8-10-26(38)11-9-23/h8-11,16-18,22,24,28-29H,12-15,19-21H2,1-7H3,(H,44,48)(H,49,50)/t24-,28+,29+/m1/s1
InChIKeyYDJSSACVPDYWMB-MHZHKKNFSA-N
XLogP6.64
TPSA147.06 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.91
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid?
The IUPAC name of (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid (CID 71161010) is (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid.
What is the SMILES notation for (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid?
The canonical SMILES for (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid is CC(C)(c1ncc(-c2ccc(F)cc2)o1)N1CCN(C[C@H](C[C@@H](Cc2cc3cncnc3o2)C(=O)O)O[Si](C)(C)C(C)(C)C)[C@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid?
The InChIKey is YDJSSACVPDYWMB-MHZHKKNFSA-N. The full InChI is InChI=1S/C37H48F4N6O6Si/c1-35(2,3)54(6,7)53-28(15-24(33(49)50)14-27-16-25-17-42-22-45-32(25)51-27)19-46-12-13-47(20-29(46)31(48)44-21-37(39,40)41)36(4,5)34-43-18-30(52-34)23-8-10-26(38)11-9-23/h8-11,16-18,22,24,28-29H,12-15,19-21H2,1-7H3,(H,44,48)(H,49,50)/t24-,28+,29+/m1/s1.
What are the key properties of (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid?
(2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid has a molecular weight of 776.91 g/mol, XLogP of 6.64, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-4-[2-[5-(4-fluorophenyl)-1,3-oxazol-2-yl]propan-2-yl]-2-(2,2,2-trifluoroethylcarbamoyl)piperazin-1-yl]-2-(furo[2,3-d]pyrimidin-6-ylmethyl)pentanoic acid is sourced from PubChem (CID 71161010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).