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

C29H29F3N4O5S — CID 67145768

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

[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (PubChem CID 67145768) has the molecular formula C29H29F3N4O5S and a molecular weight of 602.64 g/mol. Its IUPAC name is [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
• PubChem CID: 67145768
• Molecular Formula: C29H29F3N4O5S
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.18
• IUPAC Name: [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid
• SMILES: CC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1ncc(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O)c1ccc(C(C)(F)F)cc1
• InChI: InChI=1S/C29H29F3N4O5S/c1-28(2,3)41-26(38)35-21(24(37)16-7-9-20(10-8-16)29(4,31)32)15-36(27(39)40)25-34-14-22(42-25)17-5-6-18-13-33-23(30)12-19(18)11-17/h5-14,21,24,37H,15H2,1-4H3,(H,35,38)(H,39,40)/t21-,24+/m1/s1
• InChIKey: SOQALYVRQHQQNJ-QPPBQGQZSA-N
• XLogP: 6.72
• TPSA: 124.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	6.72
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 [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid?

The IUPAC name of [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid (CID 67145768) is [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid.

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

The canonical SMILES for [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is CC(C)(C)OC(=O)N[C@H](CN(C(=O)O)c1ncc(-c2ccc3cnc(F)cc3c2)s1)[C@@H](O)c1ccc(C(C)(F)F)cc1.

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

The InChIKey is SOQALYVRQHQQNJ-QPPBQGQZSA-N. The full InChI is InChI=1S/C29H29F3N4O5S/c1-28(2,3)41-26(38)35-21(24(37)16-7-9-20(10-8-16)29(4,31)32)15-36(27(39)40)25-34-14-22(42-25)17-5-6-18-13-33-23(30)12-19(18)11-17/h5-14,21,24,37H,15H2,1-4H3,(H,35,38)(H,39,40)/t21-,24+/m1/s1.

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

[(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid has a molecular weight of 602.64 g/mol, XLogP of 6.72, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[4-(1,1-difluoroethyl)phenyl]-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-[5-(3-fluoroisoquinolin-6-yl)-1,3-thiazol-2-yl]carbamic acid is sourced from PubChem (CID 67145768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).