[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

C33H37F3N4O5S — CID 67145042

About [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid

[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (PubChem CID 67145042) has the molecular formula C33H37F3N4O5S and a molecular weight of 658.74 g/mol. Its IUPAC name is [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

Molecular Properties

• Compound Name: [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
• PubChem CID: 67145042
• Molecular Formula: C33H37F3N4O5S
• Molecular Weight: 658.74 g/mol
• Exact Mass: 658.24
• IUPAC Name: [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1nc(C(C)(C)C)c(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O)c1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C33H37F3N4O5S/c1-31(2,3)27-26(19-8-9-20-16-37-24(34)15-21(20)14-19)46-28(39-27)40(30(43)44)17-23(38-29(42)45-32(4,5)6)25(41)18-10-12-22(13-11-18)33(7,35)36/h8-16,23,25,41H,17H2,1-7H3,(H,38,42)(H,43,44)/t23-,25+/m1/s1
• InChIKey: QNLXJEFBOLBYPB-NOZRDPDXSA-N
• XLogP: 8.02
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.74
LogP ≤ 5	8.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?

The IUPAC name of [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid (CID 67145042) is [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid.

What is the SMILES notation for [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?

The canonical SMILES for [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is CC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1nc(C(C)(C)C)c(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O)c1ccc(C(C)(F)F)cc1.

What is the InChIKey of [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?

The InChIKey is QNLXJEFBOLBYPB-NOZRDPDXSA-N. The full InChI is InChI=1S/C33H37F3N4O5S/c1-31(2,3)27-26(19-8-9-20-16-37-24(34)15-21(20)14-19)46-28(39-27)40(30(43)44)17-23(38-29(42)45-32(4,5)6)25(41)18-10-12-22(13-11-18)33(7,35)36/h8-16,23,25,41H,17H2,1-7H3,(H,38,42)(H,43,44)/t23-,25+/m1/s1.

What are the key properties of [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid?

[4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid has a molecular weight of 658.74 g/mol, XLogP of 8.02, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-tert-butyl-5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]-[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]carbamic acid is sourced from PubChem (CID 67145042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).