2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

C33H39FN4O6S2 — CID 66717474

About 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid

2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (PubChem CID 66717474) has the molecular formula C33H39FN4O6S2 and a molecular weight of 670.83 g/mol. Its IUPAC name is 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• PubChem CID: 66717474
• Molecular Formula: C33H39FN4O6S2
• Molecular Weight: 670.83 g/mol
• Exact Mass: 670.23
• IUPAC Name: 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid
• SMILES: CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(C3=NCCS3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C33H39FN4O6S2/c1-31(2,3)27(29(39)40)38(30(41)44-32(4,5)6)26-9-7-8-25(37-26)33(35,46(42,43)24-16-14-23(34)15-17-24)20-21-10-12-22(13-11-21)28-36-18-19-45-28/h7-17,27H,18-20,35H2,1-6H3,(H,39,40)
• InChIKey: ONAWCYAOLZVTCU-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 152.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.83
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The IUPAC name of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid (CID 66717474) is 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid.

What is the SMILES notation for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The canonical SMILES for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is CC(C)(C)OC(=O)N(c1cccc(C(N)(Cc2ccc(C3=NCCS3)cc2)S(=O)(=O)c2ccc(F)cc2)n1)C(C(=O)O)C(C)(C)C.

What is the InChIKey of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

The InChIKey is ONAWCYAOLZVTCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39FN4O6S2/c1-31(2,3)27(29(39)40)38(30(41)44-32(4,5)6)26-9-7-8-25(37-26)33(35,46(42,43)24-16-14-23(34)15-17-24)20-21-10-12-22(13-11-21)28-36-18-19-45-28/h7-17,27H,18-20,35H2,1-6H3,(H,39,40).

What are the key properties of 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid?

2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid has a molecular weight of 670.83 g/mol, XLogP of 5.78, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-[1-amino-2-[4-(4,5-dihydro-1,3-thiazol-2-yl)phenyl]-1-(4-fluorophenyl)sulfonylethyl]-2-pyridinyl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 66717474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).